| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:50 UTC |
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| Update date | 2015-07-21 06:43:00 UTC |
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| Primary ID | FDB020158 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Propyl phenylacetate |
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| Description | Flavouring ingredient |
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| CAS Number | 4606-15-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 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 |
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| Predicted Properties | |
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| Chemical Formula | C11H14O2 |
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| IUPAC name | propyl 2-phenylacetate |
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| 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 |
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| InChI Key | GXXFZZLGPFNITM-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCOC(=O)CC1=CC=CC=C1 |
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| Average Molecular Weight | 178.2277 |
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| Monoisotopic Molecular Weight | 178.099379692 |
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| Classification |
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| 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. |
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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 | Not Available |
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| Direct Parent | Benzene and substituted derivatives |
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| Alternative Parents | |
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| 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
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Physico-Chemical Properties - Experimental |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Not Available | |
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| Physical Description | Not Available | |
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| Mass Composition | C 74.13%; H 7.92%; O 17.95% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp 253° | 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 | d15.54 0.99 | DFC |
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| Refractive Index | n20D 1.4960 | DFC |
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| Spectra |
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| Spectra | |
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| External Links |
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| ChemSpider ID | 192323 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 221641 |
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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 | HMDB40425 |
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| CRC / DFC (Dictionary of Food Compounds) ID | FDG02-B:MLJ74-Q |
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| EAFUS ID | 3233 |
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| Dr. Duke ID | Not Available |
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| BIGG ID | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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| Flavornet ID | Not Available |
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| GoodScent ID | rw1034181 |
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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.
| | 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.
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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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