| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:46 UTC |
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| Update date | 2019-11-27 17:38:56 UTC |
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| Primary ID | FDB020051 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Pentyl benzoate |
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| Description | Pentyl benzoate, also known as pentyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Pentyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl benzoate is an amber, balsam, and floral tasting compound found in sunflower, which makes pentyl benzoate a potential biomarker for the consumption of this food product. |
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| CAS Number | 2049-96-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Amyl benzoate | biospider | | Benzoic acid, amyl ester | biospider | | Benzoic acid, pentyl ester | biospider | | N-amyl benzoate | biospider | | N-pentyl benzoate | biospider | | Pentyl benzoate | db_source |
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| Predicted Properties | |
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| Chemical Formula | C12H16O2 |
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| IUPAC name | pentyl benzoate |
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| InChI Identifier | InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 |
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| InChI Key | QKNZNUNCDJZTCH-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCOC(=O)C1=CC=CC=C1 |
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| Average Molecular Weight | 192.2542 |
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| Monoisotopic Molecular Weight | 192.115029756 |
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| Classification |
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| Description | This compound belongs to the class of chemical entities known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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| Kingdom | Chemical entities |
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| Super Class | Organic compounds |
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| Class | Benzenoids |
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| Sub Class | Benzene and substituted derivatives |
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| Direct Parent | Benzoic acid esters |
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| Alternative Parents | |
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| Substituents | - 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 | Not Available |
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| Ontology |
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| Ontology | No ontology term |
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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 74.97%; H 8.39%; O 16.64% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Bp44 167° | 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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| External Links |
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| ChemSpider ID | Not Available |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 16296 |
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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 | Not Available |
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| CRC / DFC (Dictionary of Food Compounds) ID | DDT84-S:MJW90-R |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | BENZOIC-ACID-PENTYL-ESTER |
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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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| 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 | rw1047711 |
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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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| floral |
- 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.
| | musky |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | amber |
- 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.
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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 | — 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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