Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:02 UTC |
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Update date | 2019-11-26 02:59:43 UTC |
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Primary ID | FDB003994 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | alpha-Terpinyl acetate |
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Description | (±)-alpha-terpinyl acetate, also known as P-menth-1-en-8-yl acetate or (±)-α-terpinyl acetic acid, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids 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. Thus, (±)-alpha-terpinyl acetate is considered to be an isoprenoid lipid molecule (±)-alpha-terpinyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (±)-alpha-terpinyl acetate is a bergamot, citrus, and herbal tasting compound and can be found in a number of food items such as hyssop, rosemary, sweet bay, and roselle, which makes (±)-alpha-terpinyl acetate a potential biomarker for the consumption of these food products (±)-alpha-terpinyl acetate can be found primarily in saliva. |
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CAS Number | 8007-35-0 |
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Structure | |
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Synonyms | Synonym | Source |
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p-Menth-1-en-8-yl acetate | Kegg | p-Menth-1-en-8-yl acetic acid | Generator | a-Terpineol acetate | Generator | a-Terpineol acetic acid | Generator | alpha-Terpineol acetic acid | Generator | Α-terpineol acetate | Generator | Α-terpineol acetic acid | Generator | FEMA 3047 | HMDB | a-Terpinyl acetate | Generator | a-Terpinyl acetic acid | Generator | alpha-Terpinyl acetic acid | Generator | Α-terpinyl acetate | Generator | Α-terpinyl acetic acid | Generator | alpha-Terpenyl acetate | biospider | alpha-Terpinyl acetate | manual | Terpineol acetate | db_source |
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Predicted Properties | |
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Chemical Formula | C12H20O2 |
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IUPAC name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate |
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InChI Identifier | InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3 |
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InChI Key | IGODOXYLBBXFDW-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)OC(C)(C)C1CCC(C)=CC1 |
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Average Molecular Weight | 196.286 |
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Monoisotopic Molecular Weight | 196.146329884 |
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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
- 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 | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Biological role: Industrial application: |
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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 | Not Available | |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | alpha-Terpinyl acetate, non-derivatized, GC-MS Spectrum | splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8 | Spectrum | GC-MS | alpha-Terpinyl acetate, non-derivatized, GC-MS Spectrum | splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8 | Spectrum | Predicted GC-MS | alpha-Terpinyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9200000000-b8293aa3446037e3fc50 | Spectrum | Predicted GC-MS | alpha-Terpinyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-1900000000-3882c1dcf928825bf3ba | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052k-6900000000-b4a6d18cb758c8c91aa1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-1010-9300000000-257ef5e703a03c85b0b1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-1900000000-5359896272e433550068 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udj-3900000000-5a9af9efd8065cc02e7a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-7900000000-143c587d14b196b024ab | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-6900000000-6c4255f51fb20737cf52 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001u-9300000000-406d5fb45faab3d92142 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-04361680a71103d6a965 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1900000000-94fa9d6a65fb7d565891 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052r-3900000000-37fb80ce31389d8421e1 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9500000000-5a05b8a2e1912b54660b | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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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 | Not Available |
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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 | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | TERPINEOL-ACETATE|TERPENYL-ACETATE |
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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 | rw1375491 |
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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 | Descriptor | ID | Definition | Reference |
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insectifuge | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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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.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bergamot |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pine |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| wax |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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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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