Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:14 UTC |
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Update date | 2015-07-20 22:25:54 UTC |
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Primary ID | FDB008758 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Terpinyl butanoate |
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Description | Flavouring agent |
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CAS Number | 2153-28-8 |
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Structure | |
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Synonyms | Synonym | Source |
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2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl butanoic acid | Generator | 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butanoate | HMDB | 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl butyrate | HMDB | 4-Terpinenyl ester OF N-butanoic acid | HMDB | a-Terpineol butanoate | HMDB | alpha -Terpinyl butyrate | HMDB | alpha -Terpinyl ester OF N-butanoic acid | HMDB | alpha-Terpinyl butyrate | HMDB | Butyric acid, p-menth-1-en-8-yl ester | HMDB | FEMA 3049 | HMDB | p-Menth-1-en-8-yl butyrate | HMDB | Terpinyl butyrate | HMDB | Terpinyl N-butyrate | HMDB | α-Terpinyl butyrate | biospider | α-Terpinyl ester of n-butanoic acid | biospider | 4-Terpinenyl ester of n-butanoic acid | biospider | alpha-Terpinyl butanoate | manual | Terpinyl n-butyrate | biospider |
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Predicted Properties | |
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Chemical Formula | C14H24O2 |
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IUPAC name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl butanoate |
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InChI Identifier | InChI=1S/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3 |
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InChI Key | LWKWNIYBQLKBMQ-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(=O)OC(C)(C)C1CCC(C)=CC1 |
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Average Molecular Weight | 224.3392 |
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Monoisotopic Molecular Weight | 224.177630012 |
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Classification |
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Description | belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Menthane monoterpenoids |
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Alternative Parents | |
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Substituents | - P-menthane monoterpenoid
- Monocyclic monoterpenoid
- Fatty acid ester
- Fatty acyl
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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 74.95%; H 10.78%; O 14.26% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 246° | 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 | d 0.94 | DFC |
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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 | 502793 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 578423 |
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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 | HMDB32053 |
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CRC / DFC (Dictionary of Food Compounds) ID | JQJ06-Z:DVY19-X |
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EAFUS ID | 3613 |
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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 | rw1034831 |
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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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sour |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rosemary |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- 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 | |
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