3-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 148312
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC1CCCC(C1)C(=O)O
• Canonical SMILES: CC1CCCC(C1)C(=O)O
• InChI: InChI=1S/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: CIFSKZDQGRCLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 3-methylcyclohexane-1-carboxylic acid
• Synonyms: 3-Methyl-1-cyclohexanecarboxylic acid, mixture of cis and trans; 3-methylcyclohexane-1-carboxylic acid; 3-甲基环己羧酸，顺反异构体混合物

Database IDs

• CAS Number: 13293-59-9
• EC Number: 236-314-1
• MDL Number: MFCD00074908
• PubChem SID: 24859395; 162242488
• PubChem CID: 114490

CALCULATED PROPERTIES

• Acid pKa: 4.8947406
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4761611
• LogD (pH = 7.4): -0.29019153
• Log P: 2.1771755
• Molar Refractivity: 38.3945 cm^3
• Polarizability: 15.256077 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 0.989 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)
• Hydrophobicity(logP): 2.356

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H10CO2H

DETAILS

Sigma Aldrich - 330612

Packaging
10 g in glass bottle