(2Z)-2-methoxybut-2-enoic acid

• ChemBase ID: 302575
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C/C=C(/C(=O)O)\OC
• Canonical SMILES: CO/C(=C\C)/C(=O)O
• InChI: InChI=1S/C5H8O3/c1-3-4(8-2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
• InChIKey: NVPNCVRJVRLJMU-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-methoxybut-2-enoic acid
• IUPAC Traditional name: (2Z)-2-methoxybut-2-enoic acid
• Synonyms: 2-Methoxy-2-butenoic acid; 2-Methoxycrotonic acid; 2-甲氧基丁烯酸

Database IDs

• CAS Number: 38588-37-3
• EC Number: 000-000-0
• MDL Number: MFCD03426027
• Beilstein Number: 1745123

CALCULATED PROPERTIES

• Acid pKa: 3.995705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0172648
• LogD (pH = 7.4): -2.6577363
• Log P: 0.513752
• Molar Refractivity: 29.6835 cm^3
• Polarizability: 10.970426 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-58°C
• Boiling Point: 117°C/16mm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%