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

• ChemBase ID: 65057
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C(=C(\OC)/C)/C(=O)O
• Canonical SMILES: C/C(=C\C(=O)O)/OC
• InChI: InChI=1S/C5H8O3/c1-4(8-2)3-5(6)7/h3H,1-2H3,(H,6,7)/b4-3+
• InChIKey: BNKISRDHFGXPMO-ONEGZZNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-methoxybut-2-enoic acid
• IUPAC Traditional name: (2E)-3-methoxybut-2-enoic acid
• Synonyms: (E)-3-Methoxy-2-butenoic acid

Database IDs

• CAS Number: 156948-00-4
• MDL Number: MFCD14525462
• PubChem SID: 162030796
• PubChem CID: 1713817

CALCULATED PROPERTIES

• Acid pKa: 4.914445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.55762136
• LogD (pH = 7.4): -2.321692
• Log P: 0.12770158
• Molar Refractivity: 29.8394 cm^3
• Polarizability: 10.970426 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%