methyl (2E)-3-methoxybut-2-enoate

• ChemBase ID: 65058
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C(=C(\OC)/C)/C(=O)OC
• Canonical SMILES: CO/C(=C/C(=O)OC)/C
• InChI: InChI=1S/C6H10O3/c1-5(8-2)4-6(7)9-3/h4H,1-3H3/b5-4+
• InChIKey: RJSHZZLJYZOHRU-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4525-28-4
• MDL Number: MFCD09838566
• PubChem SID: 162030797
• PubChem CID: 5357209

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.506929
• LogD (pH = 7.4): 0.506929
• Log P: 0.506929
• Molar Refractivity: 34.6085 cm^3
• Polarizability: 13.032595 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 96%