Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:14:50 UTC |
---|
Update date | 2015-07-21 06:43:00 UTC |
---|
Primary ID | FDB020158 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Propyl phenylacetate |
---|
Description | Propyl 2-phenylacetate, also known as propyl 2-phenylacetate or Propyl 2-phenylacetate, 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. Propyl 2-phenylacetate is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Propyl 2-phenylacetate is a sweet, apricot, and floral. |
---|
CAS Number | 4606-15-9 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Propyl 2-phenylacetic acid | Generator | Acetic acid, phenyl-, propyl ester | HMDB | Acetic acid, phenyl-, propyl ester (8ci) | HMDB | Benzeneacetic acid, propyl ester | HMDB | FEMA 2955 | HMDB | N-Propyl phenylacetate | HMDB | N-Propyl-alpha-toluate | HMDB | Phenylacetic acid propyl ester | HMDB | Propyl alpha-toluate | HMDB | Propyl benzeneacetate | HMDB | Acetic acid, phenyl-, propyl ester (8CI) | biospider | N-propyl phenylacetate | biospider | N-propyl-alpha-toluate | biospider | Propyl phenylacetate | db_source |
|
---|
Predicted Properties | |
---|
Chemical Formula | C11H14O2 |
---|
IUPAC name | propyl 2-phenylacetate |
---|
InChI Identifier | InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 |
---|
InChI Key | GXXFZZLGPFNITM-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCCOC(=O)CC1=CC=CC=C1 |
---|
Average Molecular Weight | 178.2277 |
---|
Monoisotopic Molecular Weight | 178.099379692 |
---|
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
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 74.13%; H 7.92%; O 17.95% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Bp 253° | 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 | d15.54 0.99 | DFC |
---|
Refractive Index | n20D 1.4960 | DFC |
---|
|
---|
Spectra |
---|
Spectra | |
---|
External Links |
---|
ChemSpider ID | 192323 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 221641 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB40425 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | FDG02-B:MLJ74-Q |
---|
EAFUS ID | 3233 |
---|
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 | rw1034181 |
---|
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.
| honey |
- 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.
| apricot |
- 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.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|