1-(2-methylphenyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 266874
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C1(c2c(C)cccc2)(C(=O)O)CCCCC1
• Canonical SMILES: OC(=O)C1(CCCCC1)c1ccccc1C
• InChI: InChI=1S/C14H18O2/c1-11-7-3-4-8-12(11)14(13(15)16)9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,15,16)
• InChIKey: VTMYJZKQMMQFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylphenyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 1-(2-methylphenyl)cyclohexane-1-carboxylic acid
• Synonyms: 1-(2-methylphenyl)cyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD11037175
• PubChem SID: 164322784
• PubChem CID: 28937713

CALCULATED PROPERTIES

• Acid pKa: 4.6996875
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.230044
• LogD (pH = 7.4): 1.4522357
• Log P: 4.093396
• Molar Refractivity: 63.4831 cm^3
• Polarizability: 24.760836 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 3.884

Product Information

• Purity: 95%