| 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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| a-Terpineol butanoate | Generator | | a-Terpineol butanoic acid | Generator | | alpha-Terpineol butanoic acid | Generator | | Α-terpineol butanoate | Generator | | Α-terpineol 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 | | 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 | | 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl butanoic acid | Generator | | 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 | Not Available |
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| Substituents | Not Available |
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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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