Methyl cyclohexanecarboxylate
Properties
- Molecular formula
- C8H14O2
- Molar mass
- 142.20 g/mol
- Exact mass
- 142.0994 Da
- Density
- 0.9785 g/mL (at 20 °C)
- Boiling point
- 183 °C
- logP
- 1.74Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H226 Flammable liquid and vapor91.7% of notifiers
Aggregated from 133 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
Identifiers
CAS number
4630-82-4SMILES
COC(=O)C1CCCCC1InChIKey
ZQWPRMPSCMSAJU-UHFFFAOYSA-NInChI
InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Cyclohexanecarboxylic acid, methyl ester
- Hexahydrobenzoic acid methyl ester
- Methyl cyclohexylcarboxylate
- Methyl hexahydrobenzoate
Work with Methyl cyclohexanecarboxylate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Methyl cyclopentanecarboxylate4630-80-295 % similar
Cyclobutanecarboxylic acid methyl ester765-85-586 % similar
Methyl cyclopropanecarboxylate2868-37-377 % similar
1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-277 % similar
Dimethyl 1,4-cyclohexanedicarboxylate94-60-077 % similar
Methyl tetrahydropyran-4-carboxylate110238-91-065 % similar
1,3-Dimethyl 1,3-cyclopentanedicarboxylate2435-36-164 % similar
Methyl isonipecotate2971-79-163 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.