5-Methyl-2-(propan-2-yl)cyclohexyl pentanoate
PubChem CID: 78941
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| Compound Synonyms | Menthyl valerate, (1.alpha.,2.beta.,5.alpha.)-3-Methylbutanoic acid 5-methyl-2-(1-methylethyl)cyclohexyl ester, Menthylvalerianat, 5-methyl-2-(propan-2-yl)cyclohexyl pentanoate, NSC167384, MENTHYL PENTANOATE, SCHEMBL669485, DTXSID10275767, LCJPVSLESAPYMK-UHFFFAOYSA-N, NSC-167384, 2-Isopropyl-5-methylcyclohexyl pentanoate #, NS00041245 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Description | Menthyl valerate, also known as menthyl valeric acid, 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. Menthyl valerate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Menthyl valerate is a mild, sweet, and fruity tasting compound found in orange mint and peppermint, which makes menthyl valerate a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 235.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-2-propan-2-ylcyclohexyl) pentanoate |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C15H28O2 |
| Inchi Key | LCJPVSLESAPYMK-UHFFFAOYSA-N |
| Rotatable Bond Count | 6.0 |
| Synonyms | Menthyl valeric acid |
| Compound Name | 5-Methyl-2-(propan-2-yl)cyclohexyl pentanoate |
| Kingdom | Organic compounds |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C15H28O2/c1-5-6-7-15(16)17-14-10-12(4)8-9-13(14)11(2)3/h11-14H,5-10H2,1-4H3 |
| Smiles | CCCCC(=O)OC1CC(CCC1C(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Aquatica (Plant) Rel Props:Source_db:fooddb_chem_all