1-methylcyclohex-2-ene-1-carboxylic acid

• ChemBase ID: 148247
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: CC1(CCCC=C1)C(=O)O
• Canonical SMILES: CC1(CCCC=C1)C(=O)O
• InChI: InChI=1S/C8H12O2/c1-8(7(9)10)5-3-2-4-6-8/h3,5H,2,4,6H2,1H3,(H,9,10)
• InChIKey: WMAUMTLIDVHITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclohex-2-ene-1-carboxylic acid
• IUPAC Traditional name: 1-methylcyclohex-2-ene-1-carboxylic acid
• Synonyms: 1-Methyl-2-cyclohexene-1-carboxylic acid; 1-甲基-2-环己烯-1-羧酸

Database IDs

• CAS Number: 64326-19-8
• MDL Number: MFCD00192284
• PubChem SID: 162242423
• PubChem CID: 3427459

CALCULATED PROPERTIES

• Acid pKa: 4.7102895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2300143
• LogD (pH = 7.4): -0.5476847
• Log P: 2.0842493
• Molar Refractivity: 39.4635 cm^3
• Polarizability: 15.010765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C8H12O2