Cyclohexene, 4-ethoxy-1-methyl-4-(1-methylethyl)-
PubChem CID: 108303
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| Compound Synonyms | 54982-76-2, 4-Ethoxy-4-isopropylmethylcyclohex-1-ene, Cyclohexene, 4-ethoxy-1-methyl-4-(1-methylethyl)-, 4-Ethoxy-4-isopropyl-1-methylcyclohexene, 4-Ethoxy-4-(isopropyl)-1-methylcyclohexene, EINECS 259-422-0, 4-ethoxy-1-methyl-4-propan-2-ylcyclohexene, DTXSID50866456, 4-ethoxy-1-methyl-4-(propan-2-yl)cyclohex-1-ene, 4-Ethoxy-p-menth-1-ene, SCHEMBL16633973, DTXCID30814738, RRBKCTRIOFQEIN-UHFFFAOYSA-N, AKOS037645873, AS-64385, DB-316539, NS00058021, G83048, 4-ETHOXY-4-ISOPROPYL-1-METHYLCYCLOHEX-1-ENE |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | 4-ethoxy-p-menth-1-ene 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. 4-ethoxy-p-menth-1-ene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-ethoxy-p-menth-1-ene can be found in sweet marjoram, which makes 4-ethoxy-p-menth-1-ene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 193.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-ethoxy-1-methyl-4-propan-2-ylcyclohexene |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 3.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Monoterpenoids |
| Molecular Formula | C12H22O |
| Inchi Key | RRBKCTRIOFQEIN-UHFFFAOYSA-N |
| Rotatable Bond Count | 3.0 |
| Compound Name | Cyclohexene, 4-ethoxy-1-methyl-4-(1-methylethyl)- |
| Kingdom | Organic compounds |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C12H22O/c1-5-13-12(10(2)3)8-6-11(4)7-9-12/h6,10H,5,7-9H2,1-4H3 |
| Smiles | CCOC1(CCC(=CC1)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Menthane monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Source_db:fooddb_chem_all