4,4-dimethylpent-2-enoic acid

• ChemBase ID: 23591
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(/C=C/C(C)(C)C)O
• Canonical SMILES: OC(=O)/C=C/C(C)(C)C
• InChI: InChI=1S/C7H12O2/c1-7(2,3)5-4-6(8)9/h4-5H,1-3H3,(H,8,9)/b5-4+
• InChIKey: RPVPMVHPERYZNF-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylpent-2-enoic acid; (2E)-4,4-dimethylpent-2-enoic acid
• IUPAC Traditional name: 4,4-dimethylpent-2-enoic acid; (2E)-4,4-dimethylpent-2-enoic acid
• Synonyms: 4,4-dimethylpent-2-enoic acid; (E)-4,4-Dimethyl-2-pentenoic acid

Database IDs

• CAS Number: 6945-35-3
• MDL Number: MFCD00956093
• PubChem SID: 160986898
• PubChem CID: 5282660

CALCULATED PROPERTIES

• Acid pKa: 5.1945853
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.471427
• LogD (pH = 7.4): -0.23677523
• Log P: 1.9512172
• Molar Refractivity: 36.5896 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60 - 62°C
• Hydrophobicity(logP): 2.207

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%