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 | 2019-11-26 03:03:08 UTC |
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Primary ID | FDB008757 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Terpinyl propanoate |
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Description | alpha-Terpineol propanoate, also known as a-terpineol propanoic acid, 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. Based on a literature review a small amount of articles have been published on alpha-Terpineol propanoate. |
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CAS Number | 80-27-3 |
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Structure | |
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Synonyms | Synonym | Source |
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a-Terpineol propanoate | Generator | a-Terpineol propanoic acid | Generator | alpha-Terpineol propanoic acid | Generator | Α-terpineol propanoate | Generator | Α-terpineol propanoic acid | Generator | 1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl propionate | HMDB | 4-Terpinenyl ester OF propanoic acid | HMDB | alpha -Terpinyl ester OF propanoic acid | HMDB | alpha -Terpinyl propionate | HMDB | alpha,alpha,4-Trimethyl-3-cyclohexene-1-methyl propionate | HMDB | FEMA 3053 | HMDB | P-Menth-1-en-8-yl propanoate | HMDB | P-Menth-1-en-8-yl propionate | HMDB | P-Menth-1-en-8-yl-propionate | HMDB | P-Menthanyl propionate | HMDB | Propionic acid, terpineol ester | HMDB | Terpenyl propionate | HMDB | Terpineol propionate | HMDB | Terpineol, propanoate | HMDB | Terpinyl N-propionate | HMDB | Terpinyl propionate | HMDB | 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl propanoic acid | Generator | a-Terpinyl propanoate | Generator | a-Terpinyl propanoic acid | Generator | alpha-Terpinyl propanoic acid | Generator | Α-terpinyl propanoate | Generator | Α-terpinyl propanoic acid | Generator | α-terpinyl ester of propanoic acid | biospider | α-terpinyl propionate | biospider | 4-Terpinenyl ester of propanoic acid | biospider | alpha-Terpinyl propanoate | manual | p-Menth-1-en-8-yl propanoate | biospider | p-Menth-1-en-8-yl propionate | biospider | p-Menth-1-en-8-yl-propionate | biospider | P-menthanyl propionate | biospider | Terpinyl n-propionate | biospider |
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Predicted Properties | |
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Chemical Formula | C13H22O2 |
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IUPAC name | 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl propanoate |
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InChI Identifier | InChI=1S/C13H22O2/c1-5-12(14)15-13(3,4)11-8-6-10(2)7-9-11/h6,11H,5,7-9H2,1-4H3 |
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InChI Key | CMKQOKAXUWQAHG-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)OC(C)(C)C1CCC(C)=CC1 |
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Average Molecular Weight | 210.3126 |
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Monoisotopic Molecular Weight | 210.161979948 |
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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 | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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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 | C 74.24%; H 10.54%; O 15.21% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 240° | 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 0.95 | DFC |
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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 propanoate, non-derivatized, GC-MS Spectrum | splash10-059f-9500000000-efa383b242ac218473ab | Spectrum | GC-MS | alpha-Terpinyl propanoate, non-derivatized, GC-MS Spectrum | splash10-059f-9500000000-efa383b242ac218473ab | Spectrum | Predicted GC-MS | alpha-Terpinyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054t-9300000000-4bc3584e944e0f90a0cb | Spectrum | Predicted GC-MS | alpha-Terpinyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | alpha-Terpinyl propanoate, 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 | splash10-08fr-7890000000-ccf705697c559a60c7f7 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9500000000-c567c0834ead64f419d9 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9200000000-9b5b6b11e7d2bab7fa6c | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-2590000000-1df40840fa103282692a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-4920000000-c73f57ae8fcd51aa021c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0k9i-7900000000-0f72a85f502bca5b3842 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-be4915e909c99588aba4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-4900000000-143644d3e47c4e91deea | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ktf-8900000000-030f3c7f8869bade2996 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-9800000000-b45e89de2223c3f1da7e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053m-9200000000-08d17b44832697eb87e9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-76d1ab1b57bf7a22fe9b | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 56122 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 62328 |
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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 | HMDB32052 |
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CRC / DFC (Dictionary of Food Compounds) ID | JQJ06-Z:DVY18-W |
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EAFUS ID | 3618 |
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Dr. Duke ID | TERPINEOL-PROPIONATE|ALPHA-TERPINYL-PROPIONATE |
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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 | rw1011291 |
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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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herbal |
- 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.
| old wood |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| geranium |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| tropical |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| bitter |
- Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
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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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