Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:12:41 UTC |
---|
Update date | 2015-07-20 23:33:15 UTC |
---|
Primary ID | FDB016840 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | [2,2-bis(2-methylpropoxy)ethyl]benzene |
---|
Description | [2,2-Bis(2-methylpropoxy)ethyl]benzene belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. [2,2-Bis(2-methylpropoxy)ethyl]benzene is a sweet, almond, and cortex tasting compound. Based on a literature review very few articles have been published on [2,2-Bis(2-methylpropoxy)ethyl]benzene. |
---|
CAS Number | 68345-22-2 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
(2,2-Bis(2-methylpropoxy)ethyl)-benzene | HMDB | (2,2-Bis(2-methylpropoxy)ethyl)benzene | HMDB | 1,1-Diisobutoxy-2-phenylethane | HMDB | FEMA 3384 | HMDB | Phenylacetaldehyde diisobutyl acetal | HMDB | Phenylacetaldehyde, diisobutyl acetal | HMDB | [2,2-Bis(2-methylpropoxy)ethyl]benzene, 9ci | HMDB | [2,2-Bis(2-methylpropoxy)ethyl]benzene, 9CI | db_source | Benzene, (2,2-bis(2-methylpropoxy)ethyl)- | biospider | Phenylacetaldehyde dIIsobutyl acetal | biospider | Phenylacetaldehyde, dIIsobutyl acetal | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C16H26O2 |
---|
IUPAC name | [2,2-bis(2-methylpropoxy)ethyl]benzene |
---|
InChI Identifier | InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3 |
---|
InChI Key | IORFKGJOBOCHPX-UHFFFAOYSA-N |
---|
Isomeric SMILES | CC(C)COC(CC1=CC=CC=C1)OCC(C)C |
---|
Average Molecular Weight | 250.3764 |
---|
Monoisotopic Molecular Weight | 250.193280076 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzene and substituted derivatives |
---|
Alternative Parents | |
---|
Substituents | - Monocyclic benzene moiety
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Biological location: Source: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 76.75%; H 10.47%; O 12.78% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Bp 240° | DFC |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | [2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-11b2408fce8d99a55fe5 | Spectrum | Predicted GC-MS | [2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | [2,2-bis(2-methylpropoxy)ethyl]benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zfr-9160000000-6c48a0323c29b88be257 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9100000000-f2d7312f534e836fe85a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-52f25aa1659b592d0579 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-2290000000-3f119948f012b004c35e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05dm-5920000000-5700a0a9efb9ffa65ecd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0103-9500000000-c3b280600dac4713aaef | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-2690000000-2bba804f61eb20cceddc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9310000000-255450778d05eb217fe3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9400000000-bb4140f2a764e83931e8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002b-2960000000-39b496e9964d1153beac | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9820000000-a7e62125c0200672bcfc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-1c9242caa4dc929321fb | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 64617 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 71544 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB37712 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | HFG98-S:KTL98-S |
---|
EAFUS ID | 2988 |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1004491 |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| almond |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| cortex |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|