methyl 3-hydroxypropanoate

• ChemBase ID: 58215
• Molecular Formular: C4H8O3
• Molecular Mass: 104.10452
• Monoisotopic Mass: 104.04734412
• SMILES: C(=O)(CCO)OC
• Canonical SMILES: COC(=O)CCO
• InChI: InChI=1S/C4H8O3/c1-7-4(6)2-3-5/h5H,2-3H2,1H3
• InChIKey: RVGLEPQPVDUSOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxypropanoate
• IUPAC Traditional name: methyl 3-hydroxypropanoate
• Synonyms: Methyl 3-hydroxypropanoate

Database IDs

• CAS Number: 6149-41-3
• MDL Number: MFCD00272293
• PubChem SID: 162062978
• PubChem CID: 80252

CALCULATED PROPERTIES

• Acid pKa: 15.733656
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.65768695
• LogD (pH = 7.4): -0.65768695
• Log P: -0.65768695
• Molar Refractivity: 23.8144 cm^3
• Polarizability: 9.575006 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.473

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%