Carvyl acetate, (1S,5R)-
PubChem CID: 81505
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| Compound Synonyms | 7053-79-4, Carvyl acetate, (1S,5R)-, (1s,5r)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetate, GKA8535XZR, trans-carvyl acetate, EINECS 230-332-3, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1S,5R)-, (-)-TRANS-CARVYL ACETATE, [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1S,5R)-, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1S-trans)-, (-)-Carvyl acetate, 1134-95-8, l-Carvyl acetate, P-MENTHA-6,8-DIEN-2-OL, ACETATE, (2S,4R)-(-)-, (1S,5R)-carvyl acetate, UNII-GKA8535XZR, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate #, TRANS-L-CARVYL ACETATE, SCHEMBL24766474, trans-5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate, DTXSID40990734, (1S-trans)-2-Methyl-5-(1-methylvinyl)cyclohex-2-en-1-yl acetate, NS00081004, Q27279142 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Trans-carvyl acetate 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. Trans-carvyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Trans-carvyl acetate can be found in spearmint and wild celery, which makes trans-carvyl acetate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 276.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5R)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 2.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTHRBOFHFYZBRJ-NEPJUHHUSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+-)-trans-Carvyl acetate, E-Carvyl acetate, trans-Carvyl acetate, trans-Carvyl acetic acid |
| Compound Name | Carvyl acetate, (1S,5R)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -3.1711987999999995 |
| Inchi | InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5,11-12H,1,6-7H2,2-4H3/t11-,12+/m1/s1 |
| Smiles | CC1=CC[C@H](C[C@@H]1OC(=O)C)C(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all