2,3-dimethylbut-2-enoic acid

• ChemBase ID: 235597
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=C(C)C)(C(=O)O)C
• Canonical SMILES: CC(=C(C(=O)O)C)C
• InChI: InChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)
• InChIKey: UAXOELSVPTZZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbut-2-enoic acid
• IUPAC Traditional name: 2-butenoic acid, 2,3-dimethyl-
• Synonyms: 2,3-dimethylbut-2-enoic acid

Database IDs

• MDL Number: MFCD00234243
• PubChem SID: 164291507
• PubChem CID: 535246

CALCULATED PROPERTIES

• Acid pKa: 5.055055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9806975
• LogD (pH = 7.4): -0.76090246
• Log P: 1.5584941
• Molar Refractivity: 31.604 cm^3
• Polarizability: 12.059587 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70°C
• Hydrophobicity(logP): 1.588

Product Information

• Purity: 95%