Carvyl acetate, (1S,5S)-
PubChem CID: 81544
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| Compound Synonyms | Carvyl acetate, (1S,5S)-, 76704-28-4, XG4Z2952GE, EINECS 278-527-2, (+)-CIS-CARVYL ACETATE, P-Mentha-6,8-dien-2-ol acetate, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1S-cis)-, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1S,5S)-, 2-CYCLOHEXEN-1-OL, 2-METHYL-5-(1-METHYLETHENYL)-, 1-ACETATE, (1S,5S)-, UNII-XG4Z2952GE, 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate, (1R-cis)-, (1S-cis)-2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl acetate, (-)-cis-Carvyl Acetate, 5-Isopropenyl-2-methyl-2-cyclohexen-1-yl acetate #, p-Mentha-6,8-dien-2-ol, acetate, (2R,4R)-(-)-, (1S,5S)-carvyl acetate, SCHEMBL20485658, CHEBI:201796, [(1S,5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl] acetate, NS00089329, p-Mentha-6,8-dien-2-ol, acetate, cis-L-, Q27293827 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Description | Cis-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. Cis-carvyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cis-carvyl acetate can be found in spearmint and wild celery, which makes cis-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;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5S)-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-RYUDHWBXSA-N |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 3.0 |
| Synonyms | (+-)-cis-Carveyl acetate, cis-2-Methyl-5-(1-methylvinyl)cyclohex-2-en-1-yl acetate, cis-Carveyl acetate, cis-Carvyl acetate, p-Mentha-6,8-dien-2-ol, acetate, cis-, Z-Carvyl acetate, (1S,5S)-2-Methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-yl acetic acid, cis-Carvyl acetic acid |
| Compound Name | Carvyl acetate, (1S,5S)- |
| 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-/m0/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:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all