methyl 2-(hydroxymethyl)prop-2-enoate

• ChemBase ID: 279083
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: C(=C)(C(=O)OC)CO
• Canonical SMILES: COC(=O)C(=C)CO
• InChI: InChI=1S/C5H8O3/c1-4(3-6)5(7)8-2/h6H,1,3H2,2H3
• InChIKey: RFUCOAQWQVDBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(hydroxymethyl)prop-2-enoate
• IUPAC Traditional name: methyl 2-(hydroxymethyl)prop-2-enoate
• Synonyms: methyl 2-(hydroxymethyl)prop-2-enoate; Methyl 2-(hydroxymethyl)acrylate

Database IDs

• CAS Number: 15484-46-5
• MDL Number: MFCD12545894
• PubChem SID: 164334993
• PubChem CID: 11815329

CALCULATED PROPERTIES

• Acid pKa: 14.896885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.026954014
• LogD (pH = 7.4): 0.026954
• Log P: 0.026954014
• Molar Refractivity: 28.1923 cm^3
• Polarizability: 11.139329 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%; 95+%