Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:12:59 UTC |
---|
Update date | 2015-07-20 23:37:01 UTC |
---|
Primary ID | FDB017257 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Carvyl propionate |
---|
Description | Carvyl propionate 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 Carvyl propionate. |
---|
CAS Number | 97-45-0 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Carvyl propionic acid | Generator | 2-Methyl-5-(1-methylethenyl)-2-cyclohexenyl propanoate | HMDB | 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl propionate | HMDB | Carveol propionate | HMDB | FEMA 2251 | HMDB | P-Mentha-1(6),8-dien-2-yl propionate | HMDB | P-Mentha-6,8-dien-2-ol, propionate | HMDB | P-Mentha-6,8-dien-2-yl propionate | HMDB | 2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoic acid | Generator | Carvyl propionate | db_source | p-Mentha-1(6),8-dien-2-yl propionate | biospider | p-Mentha-6,8-dien-2-ol, propionate | biospider | p-Mentha-6,8-dien-2-yl propionate | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C13H20O2 |
---|
IUPAC name | 2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl propanoate |
---|
InChI Identifier | InChI=1S/C13H20O2/c1-5-13(14)15-12-8-11(9(2)3)7-6-10(12)4/h6,11-12H,2,5,7-8H2,1,3-4H3 |
---|
InChI Key | DFVXNZOMAOGTBL-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCC(=O)OC1CC(CC=C1C)C(C)=C |
---|
Average Molecular Weight | 208.2967 |
---|
Monoisotopic Molecular Weight | 208.146329884 |
---|
Classification |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Monoterpenoids |
---|
Direct Parent | Menthane monoterpenoids |
---|
Alternative Parents | |
---|
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
|
---|
Molecular Framework | Aliphatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Process | Naturally occurring process: |
---|
Role | Biological role: Industrial application: |
---|
Physico-Chemical Properties - Experimental |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 74.96%; H 9.68%; O 15.36% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
GC-MS | Carvyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a6u-9400000000-79a6d0ea4ebd40345e30 | Spectrum | GC-MS | Carvyl propionate, non-derivatized, GC-MS Spectrum | splash10-0a6u-9400000000-79a6d0ea4ebd40345e30 | Spectrum | Predicted GC-MS | Carvyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0553-9500000000-b0ddbe198692b9662a61 | Spectrum | Predicted GC-MS | Carvyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Carvyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-6970000000-bf15d6d512f316e2143e | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9700000000-96eb6f792a5e655c6fec | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pvi-9200000000-accfed4565f0c0a6a240 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1590000000-22107eb11eb3da001536 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0zfr-4920000000-a0ebc4755cbb805018f5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pbi-6900000000-b994bca3c26e57fd37b1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-1910000000-beca69dc2989a6475592 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000g-9800000000-2da6226c0e17368edda1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000x-9400000000-1ef02e897d13a68c59b6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0zmi-6940000000-7b9f18e8f845d4da65e5 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fl0-4900000000-f68e56ca90d4d46903f8 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-4900000000-dc923829a86d3fdf5a64 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 7059 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 7336 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB38047 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | JXJ97-Y:KWT32-D |
---|
EAFUS ID | 554 |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1014731 |
---|
SuperScent ID | 7336 |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
minty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| warm |
- 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.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|