Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:43 UTC |
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Update date | 2019-11-26 03:16:11 UTC |
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Primary ID | FDB018455 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Dodecyl acetate |
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Description | Dodecyl acetate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Dodecyl acetate. |
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CAS Number | 112-66-3 |
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Structure | |
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Synonyms | Synonym | Source |
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Dodecyl acetic acid | Generator | 1-Dodecanol acetate | HMDB | Acetate C-12 | HMDB | Acetate C12 | HMDB | Acetic acid, dodecyl ester | HMDB | Dodecan-1-yl acetate | HMDB | Dodecanol acetate | HMDB | Dodecanyl acetate | HMDB | Dodecanyl ethanoate | HMDB | Dodecyl alcohol acetate | HMDB | Dodecyl alcohol, acetate | HMDB | FEMA 2616 | HMDB | Lauryl acetate | HMDB, MeSH | Lauryl ethanoate | HMDB | N-Dodecyl acetate | HMDB | N-Dodecyl ethanoate | HMDB | Okimelanolure | HMDB | Dodecyl acetate | db_source | n-Dodecyl acetate | biospider | N-dodecyl ethanoate | biospider |
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Predicted Properties | |
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Chemical Formula | C14H28O2 |
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IUPAC name | dodecyl acetate |
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InChI Identifier | InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h3-13H2,1-2H3 |
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InChI Key | VZWGRQBCURJOMT-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCCCOC(C)=O |
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Average Molecular Weight | 228.3709 |
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Monoisotopic Molecular Weight | 228.20893014 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohol esters |
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Direct Parent | Fatty alcohol esters |
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Alternative Parents | |
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Substituents | - Fatty alcohol ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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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 73.63%; H 12.36%; O 14.01% | DFC |
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Melting Point | 1.3 oC | |
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Boiling Point | Bp15 150.5-151.5° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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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 | Not Available | |
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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 | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-04d139932be6849fab99 | Spectrum | GC-MS | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-a75b64a9557dc1692b4f | Spectrum | GC-MS | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-fb958cc82dfb2c5494f3 | Spectrum | GC-MS | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-64ad0560576ca0778cb8 | Spectrum | GC-MS | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-04d139932be6849fab99 | Spectrum | GC-MS | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-a75b64a9557dc1692b4f | Spectrum | GC-MS | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-fb958cc82dfb2c5494f3 | Spectrum | GC-MS | Dodecyl acetate, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-64ad0560576ca0778cb8 | Spectrum | Predicted GC-MS | Dodecyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9500000000-6ffe5860624c47188725 | Spectrum | Predicted GC-MS | Dodecyl acetate, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1590000000-2eb03e05fe2ec638b46d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4910000000-879cb1229e8668e83a12 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9300000000-1be2f3d4c661b6cca457 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-5290000000-44a430451eab073ebccc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9120000000-0edc641aaa63d96588b2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9100000000-01e1d06b65feacb0b7e8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05r0-9230000000-944b5e812fe15536797d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-27f70ba21b63ef279d8f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-e94b3ce0b2a92f1d5441 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-9020000000-cf1b9ffe1080caa5f9fc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-07e4de6aacfc7822ca23 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7913 |
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ChEMBL ID | CHEMBL2228460 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8205 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB38969 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHH43-R:LKV78-K |
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EAFUS ID | 1987 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00030154 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1015071 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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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 | Not Available |
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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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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| laundered cloths |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| clean |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| waxy |
- 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 | Not Available |
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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 | |
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