1-methylcyclohexane-1-carboxylic acid

• ChemBase ID: 74167
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: OC(=O)C1(CCCCC1)C
• Canonical SMILES: OC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C8H14O2/c1-8(7(9)10)5-3-2-4-6-8/h2-6H2,1H3,(H,9,10)
• InChIKey: REHQLKUNRPCYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-methylcyclohexane-1-carboxylic acid
• Synonyms: 1-Methylcyclohexanecarboxylic acid; 1-Methyl-1-cyclohexanecarboxylic acid; 1-Carboxy-1-methylcyclohexane; 1-Methylcyclohexane-1-carboxylic acid; 1-甲基环己烷羧酸

Database IDs

• CAS Number: 1123-25-7
• EC Number: 214-371-3
• MDL Number: MFCD00001463
• Beilstein Number: 1859220
• PubChem SID: 162039086; 24848538
• PubChem CID: 70744

CALCULATED PROPERTIES

• Acid pKa: 4.850165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7091422
• LogD (pH = 7.4): -0.061602708
• Log P: 2.4461708
• Molar Refractivity: 38.3469 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: 36-39 °C(lit.); 36-39°C; 36-39°C
• Boiling Point: 234 °C(lit.); 236°C; 236°C
• Flash Point: 100°C; 100°C(212°F); 101 °C; 213.8 °F

Safety Information

• Storage Warning: Irritant
• RTECS: GU8585500
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3C6H10CO2H

DETAILS

Sigma Aldrich - 142824

Packaging
10 g in glass bottle