Cyclohexanol, 1-methyl-4-(1-methylethyl)-, 1-acetate
PubChem CID: 117304
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| Compound Synonyms | 26252-11-9, 1-acetoxy-p-menthane, (+-)-p-Menthan-1-ol, acetate, (1-methyl-4-propan-2-ylcyclohexyl) acetate, Cyclohexanol, 1-methyl-4-(1-methylethyl)-, 1-acetate, EINECS 247-546-8, DTXSID80865275, Cyclohexanol, 1-methyl-4-(1-methylethyl)-, acetate, 1-menthyl acetate, SCHEMBL118103, DTXCID90813702, PXLKJWMSFPYVNB-UHFFFAOYSA-N, NS00012753 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | PXLKJWMSFPYVNB-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | Cyclohexanol, 1-methyl-4-(1-methylethyl)-, 1-acetate |
| Description | 1-menthol 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. 1-menthol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-menthol acetate can be found in spearmint, which makes 1-menthol acetate a potential biomarker for the consumption of this food product. |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 200.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-methyl-4-propan-2-ylcyclohexyl) acetate |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C12H22O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h9,11H,5-8H2,1-4H3 |
| Smiles | CC(C)C1CCC(CC1)(C)OC(=O)C |
| Xlogp | 3.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C12H22O2 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all