1-methylcyclopentane-1-carboxylic acid

• ChemBase ID: 60287
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1CCC(C1)(C)C(=O)O
• Canonical SMILES: OC(=O)C1(C)CCCC1
• InChI: InChI=1S/C7H12O2/c1-7(6(8)9)4-2-3-5-7/h2-5H2,1H3,(H,8,9)
• InChIKey: MNIBBVOEXUQHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylcyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-methylcyclopentane-1-carboxylic acid
• Synonyms: 1-Methylcyclopentanecarboxylic acid

Database IDs

• CAS Number: 5217-05-0
• MDL Number: MFCD08444320
• PubChem SID: 162026028
• PubChem CID: 138436

CALCULATED PROPERTIES

• Acid pKa: 4.774485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2019005
• LogD (pH = 7.4): -0.57388353
• Log P: 2.0016022
• Molar Refractivity: 33.7459 cm^3
• Polarizability: 13.422073 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.797

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%