(2E)-5-methylhex-2-enoic acid

• ChemBase ID: 173764
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(C/C=C/C(=O)O)(C)C
• Canonical SMILES: CC(C/C=C/C(=O)O)C
• InChI: InChI=1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h3,5-6H,4H2,1-2H3,(H,8,9)/b5-3+
• InChIKey: FTHUQCQZQRXJLF-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-5-methylhex-2-enoic acid
• IUPAC Traditional name: (2E)-5-methylhex-2-enoic acid
• Synonyms: 5-Methyl-2-hexenoic Acid; 5-Methyl-2-hex-2-enoic Acid

Database IDs

• CAS Number: 41653-96-7
• PubChem SID: 164229674
• PubChem CID: 12407019

CALCULATED PROPERTIES

• Acid pKa: 5.196683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6173494
• LogD (pH = 7.4): -0.09026374
• Log P: 2.0957386
• Molar Refractivity: 36.7155 cm^3
• Polarizability: 13.895591 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Methanol
• Apperance: Colourless Oil
• Boiling Point: 82°C/1mmHg

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M311960

A useful synthetic intermediate.