chempirical

trans-4-Methylcyclohexanecarboxylic acid

C8H14O2CAS 13064-83-0142.20 g/mol

Open in Covalent MOL file
OOH
Carboxylic acid

Properties

Molecular formula
C8H14O2
Molar mass
142.20 g/mol
Exact mass
142.0994 Da
Melting point
112 °C
Boiling point
133–134 °C (at 20.4 Torr)
logP
1.90Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1
Stereocentres
r, rin SMILES atom order

Identifiers

CAS number
13064-83-0
SMILES
C[C@H]1CC[C@H](C(=O)O)CC1
InChIKey
QTDXSEZXAPHVBI-LJGSYFOKNA-N
InChI
InChI=1/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/t6-,7-

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Names and synonyms

4 names
  • Cyclohexanecarboxylic acid, 4-methyl-, trans-
  • trans-4-Methylcyclohexane-1-carboxylic acid
  • trans-4-Methylcyclohexanoic acid
  • trans-4-Methylcyclohexylcarboxylic acid

Work with trans-4-Methylcyclohexanecarboxylic acid

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Methylcyclohexanecarboxylic acid4331-54-8100 % similar 1,4-Cyclohexanedicarboxylic acid1076-97-771 % similar 1,4-Cyclohexanedicarboxylic acid619-81-871 % similar trans-1,4-Cyclohexanedicarboxylic acid619-82-971 % similar 4-(1-Methylethyl)cyclohexanecarboxylic acid62067-45-263 % similar trans-4-(1-Methylethyl)cyclohexanecarboxylic acid7077-05-663 % similar Cyclopentanecarboxylic acid3400-45-158 % similar Cyclobutanecarboxylic acid3721-95-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

γ-Octalactone104-50-7 1-Methylcyclohexanecarboxylic acid1123-25-7 1-Acetylcyclohexanol1123-27-9 tert-Butyl 3-butenoate14036-55-6 Cypionic acid140-77-2 2,5-Dimethyl-3-hexyne-2,5-diol142-30-3 Cycloheptanecarboxylic acid1460-16-8 2,2,3,3-Tetramethylcyclopropanecarboxylic acid15641-58-4

Elsewhere

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