Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:47:28 UTC |
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Update Date | 2023-02-21 17:21:33 UTC |
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HMDB ID | HMDB0032051 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | alpha-Terpineol acetate |
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Description | alpha-Terpineol acetate, also known as a-terpineol acetic acid or p-menth-1-en-8-yl acetate, 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. alpha-Terpineol acetate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. |
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Structure | CC(=O)OC(C)(C)C1CCC(C)=CC1 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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Synonyms | Value | 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 |
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Chemical Formula | C12H20O2 |
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Average Molecular Weight | 196.286 |
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Monoisotopic Molecular Weight | 196.146329884 |
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IUPAC Name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate |
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Traditional Name | α-terpinyl acetate |
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CAS Registry Number | 10581-37-0 |
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SMILES | CC(=O)OC(C)(C)C1CCC(C)=CC1 |
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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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Chemical Taxonomy |
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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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Physiological effect | |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - alpha-Terpineol acetate EI-B (Non-derivatized) | splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - alpha-Terpineol acetate EI-B (Non-derivatized) | splash10-006x-9500000000-ffe7aaa2d3a38a8ed5b8 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Terpineol acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-b8293aa3446037e3fc50 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Terpineol acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 10V, Positive-QTOF | splash10-0002-1900000000-3882c1dcf928825bf3ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Positive-QTOF | splash10-052k-6900000000-b4a6d18cb758c8c91aa1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Positive-QTOF | splash10-1010-9300000000-257ef5e703a03c85b0b1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 10V, Negative-QTOF | splash10-0002-1900000000-5359896272e433550068 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Negative-QTOF | splash10-0udj-3900000000-5a9af9efd8065cc02e7a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Negative-QTOF | splash10-000i-7900000000-143c587d14b196b024ab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 10V, Positive-QTOF | splash10-000i-6900000000-6c4255f51fb20737cf52 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Positive-QTOF | splash10-001u-9300000000-406d5fb45faab3d92142 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Positive-QTOF | splash10-0006-9100000000-04361680a71103d6a965 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 10V, Negative-QTOF | splash10-000i-1900000000-94fa9d6a65fb7d565891 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 20V, Negative-QTOF | splash10-052r-3900000000-37fb80ce31389d8421e1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Terpineol acetate 40V, Negative-QTOF | splash10-0a4l-9500000000-5a05b8a2e1912b54660b | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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