(2E)-3-methylhex-2-enoic acid

• ChemBase ID: 129958
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: CCC/C(=C/C(=O)O)/C
• Canonical SMILES: C/C(=C\C(=O)O)/CCC
• InChI: InChI=1S/C7H12O2/c1-3-4-6(2)5-7(8)9/h5H,3-4H2,1-2H3,(H,8,9)/b6-5+
• InChIKey: NTWSIWWJPQHFTO-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-methylhex-2-enoic acid
• IUPAC Traditional name: trans-3-methyl-2-hexenoic acid
• Synonyms: 3-methylhex-2-enoic acid; E3M2H; 3M2H; TMHA; MHA; C7:2 (Lipid numbers); Trans-3-Methyl-2-hexenoic acid

Database IDs

• CAS Number: 27960-21-0
• MDL Number: MFCD01941254
• PubChem SID: 162224244
• PubChem CID: 6443739
• Chemspider ID: 4947706
• Wikipedia Title: Trans-3-Methyl-2-hexenoic_acid

CALCULATED PROPERTIES

• Acid pKa: 5.1860743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5665843
• LogD (pH = 7.4): -0.14398138
• Log P: 2.0520809
• Molar Refractivity: 36.4489 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

• Melting Point: -3.4°C; 33 - 35°C
• Boiling Point: 225.2°C
• Flash Point: 132 °C
• Density: 0.97 g/cm^3
• Hydrophobicity(logP): 2.337

Product Information

• Purity: 95%