Menthadienyl acetate
PubChem CID: 524461
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| Compound Synonyms | Menthadienyl acetate, 71660-03-2, UNII-R0Y6Z84L2T, FEMA No. 3848, P-1(7)8-Menthadien-2-yl acetate, p-Mentha-1(7),8-dien-2-ol, acetate, R0Y6Z84L2T, P-1(7)8-Menthadien-2-yl acetate, cis and trans-, cis and trans-p-1(7)8-Menthadien-2-yl acetate [FHFI], Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, acetate, Cyclohexanol, 2-methylene-5-(1-methylethenyl)-, 1-acetate, 2-methylidene-5-(prop-1-en-2-yl)cyclohexyl acetate, SCHEMBL11877583, FEMA 3848, DTXSID50869381, NS00120634, P-MENTHA-1(7),8-DIEN-2-YL ACETATE, 2-Methylene-5-(1-methylethenyl)cyclohexyl acetate, CISANDTRANS-PARA-1(7)8-MENTHADIEN-2-YLACETATE |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | CCLNPVCMIJDJLR-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Compound Name | Menthadienyl acetate |
| Description | Menthadienyl 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. Menthadienyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Within the cell, menthadienyl acetate is primarily located in the membrane (predicted from logP). |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 265.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-methylidene-5-prop-1-en-2-ylcyclohexyl) acetate |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3 |
| Smiles | CC(=C)C1CCC(=C)C(C1)OC(=O)C |
| Xlogp | 2.9 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C12H18O2 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all