Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:23 UTC |
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Update date | 2020-09-17 15:39:55 UTC |
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Primary ID | FDB012844 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Benzyl benzoate |
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Description | Benzyl Benzoate, also known as benylate or benylic acid, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzyl Benzoate is a drug which is used to kill lice and the mites responsible for the skin condition scabies. Benzyl Benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa). Benzyl Benzoate is a faint, sweet, and almond tasting compound. Outside of the human body, Benzyl Benzoate is found, on average, in the highest concentration within ceylon cinnamons. Benzyl Benzoate has also been detected, but not quantified in, several different foods, such as chinese chestnuts, highbush blueberries, bayberries, horseradish tree, and tinda. This could make benzyl benzoate a potential biomarker for the consumption of these foods. |
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CAS Number | 120-51-4 |
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Structure | |
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Synonyms | Synonym | Source |
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Benylate | ChEBI | BENZOIC ACID phenylmethylester | ChEBI | Benzoic acid, benzyl ester | ChEBI | Benzoic acid, phenylmethyl ester | ChEBI | Phenylmethyl benzoate | ChEBI | Benylic acid | Generator | BENZOate phenylmethylester | Generator | Benzoate, benzyl ester | Generator | Benzoate, phenylmethyl ester | Generator | Phenylmethyl benzoic acid | Generator | Benzyl benzoic acid | Generator | Benzanil | MeSH, HMDB | Novoscabin | MeSH, HMDB | Benzemul | MeSH, HMDB | Benzylbenzoaat smeersel fna | MeSH, HMDB | Acarosan | MeSH, HMDB | Ansar | MeSH, HMDB | Acaril | MeSH, HMDB | Antiscabiosum | MeSH, HMDB | Ascabiol | MeSH, HMDB | 1dzm | biospider | Ascabin | db_source | Benylate (TN) | biospider | Benzoic acid benzyl ester | biospider | Benzoic acid phenylmethylester | biospider | Benzoic acid,benzyl ester | biospider | Benzyl 4-hydroxybenzoate | biospider | Benzyl alcohol benzoic ester | biospider | Benzyl benzenecarboxylate | biospider | Benzyl benzoate (JP15/USP) | biospider | Benzyl benzoate [usan:jan] | biospider | Benzyl benzoate, USAN | db_source | Benzyl ester | biospider | Benzyl parahydroxybenzoate | biospider | Benzyl phenylformate | biospider | Benzylbenzenecarboxylate | biospider | Benzylbenzoate | biospider | Benzylester kyseliny benzoove | biospider | Benzylets | biospider | Benzylis benzoas | biospider | Benzylparaben | biospider | Benzylum benzoicum | biospider | BZM | biospider | Colebenz | biospider | FEMA 2138 | db_source | Peruscabin | biospider | Peruscabina | biospider | Phenylmethyl (benzyl) ester | biospider | Scabagen | biospider | Scabanca | biospider | Scabide | biospider | Scabiozon | biospider | Scabitox | biospider | Scobenol | biospider | Spasmodin | biospider | Vanzoate | db_source | Venzoate | biospider | Venzonate | biospider |
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Predicted Properties | |
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Chemical Formula | C14H12O2 |
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IUPAC name | benzyl benzoate |
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InChI Identifier | InChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2 |
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InChI Key | SESFRYSPDFLNCH-UHFFFAOYSA-N |
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Isomeric SMILES | O=C(OCC1=CC=CC=C1)C1=CC=CC=C1 |
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Average Molecular Weight | 212.2439 |
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Monoisotopic Molecular Weight | 212.083729628 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzyloxycarbonyl
- Benzoate ester
- Benzoyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 79.23%; H 5.70%; O 15.08% | DFC |
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Melting Point | Mp 21° (19.5°) | DFC |
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Boiling Point | Bp0.1 80-82° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 3.97 | HANSCH,C ET AL. (1995) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | d18 1.11 | DFC |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9600000000-053d8df1e84bfa72c807 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-7920000000-b0cd2b3fa8283d974d76 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9810000000-7d82df2148f364364d37 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9810000000-e3b80444bd7ae9437590 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-3930000000-fa4d81201ce0caa8539c | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-5910000000-c5210f9077b94a2f81e1 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-056r-9300000000-b15752c1190b0242b115 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-7920000000-e4f7251f775b85f6af09 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9610000000-37d8d16fbb06548d4614 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-4920000000-a552e18b70960ed092be | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9720000000-f05c57dce7b414894a2e | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9600000000-053d8df1e84bfa72c807 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-7920000000-b0cd2b3fa8283d974d76 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9810000000-7d82df2148f364364d37 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9810000000-e3b80444bd7ae9437590 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-3930000000-fa4d81201ce0caa8539c | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-5910000000-c5210f9077b94a2f81e1 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-056r-9300000000-b15752c1190b0242b115 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-7920000000-e4f7251f775b85f6af09 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4l-9610000000-37d8d16fbb06548d4614 | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-4920000000-a552e18b70960ed092be | Spectrum | GC-MS | Benzyl benzoate, non-derivatized, GC-MS Spectrum | splash10-0a4i-9720000000-f05c57dce7b414894a2e | Spectrum | Predicted GC-MS | Benzyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-5f1ad29b0d2e8f8a42c7 | Spectrum | Predicted GC-MS | Benzyl benzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - ESI-QFT 14V, positive | splash10-0006-0910000000-6b126db6e8a8cd28cc92 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 19V, positive | splash10-01pp-1900000000-fc4ec954deb254aebe43 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 27V, positive | splash10-0gwb-3900000000-fa65eef00b7716b973cb | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 14V, positive | splash10-03di-2950000000-d7a69cff0ba48077d60a | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 19V, positive | splash10-0ik9-4920000000-7a2f3c483012572a195f | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - ESI-QFT 27V, positive | splash10-1009-7900000000-35c5b4005999dda19e87 | 2020-07-21 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Linear Ion Trap 35V, positive | splash10-00di-0900000000-bb3de5861ac8095ebd91 | 2020-07-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dl-5490000000-15fa8c981873e04a4104 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9410000000-dd2fad4669879cae9bab | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9400000000-ed36c8093ac8fb2fcec9 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1290000000-9376f66197b6ec97a065 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0hb9-5940000000-0cd238ce8d207b3f089f | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9500000000-3b482d60ff1be3b17be1 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03dl-5490000000-15fa8c981873e04a4104 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9410000000-dd2fad4669879cae9bab | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9400000000-ed36c8093ac8fb2fcec9 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1290000000-9376f66197b6ec97a065 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0hb9-5940000000-0cd238ce8d207b3f089f | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9500000000-3b482d60ff1be3b17be1 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9030000000-c8f25150658dafafac5b | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-ee4b5bc3c77dd45eeb37 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-3519e8277ebf32f22921 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0090000000-3436b87f373d7fbcaf9c | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0bt9-4970000000-0f6a4e5911bddfc1a750 | 2021-10-11 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9600000000-434b30b8e7982413b5fb | 2021-10-11 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13856959 |
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ChEMBL ID | CHEMBL1239 |
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KEGG Compound ID | C12537 |
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Pubchem Compound ID | 2345 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 41237 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB00676 |
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HMDB ID | HMDB14814 |
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CRC / DFC (Dictionary of Food Compounds) ID | DVN38-Z:HMJ85-Y |
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EAFUS ID | 313 |
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Dr. Duke ID | BENZOIC ACID BENZYL ESTER|BENZYL-BENZOATE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00019221 |
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HET ID | BZM |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 120-51-4 |
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GoodScent ID | rw1001671 |
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SuperScent ID | 2345 |
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Wikipedia ID | Benzyl_benzoate |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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acaricide | 22153 | A substance used to destroy pests of the subclass Acari (mites and ticks). | DUKE | allergenic | 50904 | A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy. | DUKE | anti asthmatic | 49167 | A drug used to treat asthma. | DUKE | anti dysmenorrheic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti spasmodic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | antitumor | 35610 | A substance that inhibits or prevents the proliferation of neoplasms. | DUKE | artemicide | | | DUKE | central nervous system depressant | 35470 | A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system. | DUKE | central nervous system stimulant | 35470 | A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | hypotensive | | | DUKE | insectifuge | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | irritant | | | DUKE | myorelaxant | | | DUKE | pediculicide | 38706 | Substance used to treat lice (genus Pediculus) infestation. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | scabicide | 73333 | An acaricide that kills mites of the genus Sarcoptes. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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balsamic |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| oil |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| herb |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| cheese |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| cherry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| pineapple |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| strawberry |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| almond |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| faint |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| balsam |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| oily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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