4-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 147489
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: CC1CCC(CC1)C(=O)O
• Canonical SMILES: CC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C8H14O2/c1-6-2-4-7(5-3-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: QTDXSEZXAPHVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-methylcyclohexane-1-carboxylic acid
• Synonyms: 4-Methyl-1-cyclohexanecarboxylic acid; 4-methylcyclohexane-1-carboxylic acid; 4-甲基环己烷甲酸

Database IDs

• CAS Number: 4331-54-8
• EC Number: 224-369-4
• MDL Number: MFCD00074909
• PubChem SID: 24859396; 162241677
• PubChem CID: 20330

CALCULATED PROPERTIES

• Acid pKa: 4.8948717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4762659
• LogD (pH = 7.4): -0.2900723
• 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

• Melting Point: 106 - 108°C
• Boiling Point: 134-136 °C/15 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4598(lit.)
• Hydrophobicity(logP): 2.356

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 99%
• Linear Formula: CH3C6H10CO2H

DETAILS

Sigma Aldrich - 330620

Packaging
5, 25 g in glass bottle