prop-2-en-1-yl 2-hydroxypropanoate

• ChemBase ID: 107362
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC(O)C(=O)OCC=C
• Canonical SMILES: CC(C(=O)OCC=C)O
• InChI: InChI=1S/C6H10O3/c1-3-4-9-6(8)5(2)7/h3,5,7H,1,4H2,2H3
• InChIKey: CYFIHPJVHCCGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-hydroxypropanoate
• IUPAC Traditional name: prop-2-en-1-yl 2-hydroxypropanoate
• Synonyms: ALLYL LACTATE

Database IDs

• CAS Number: 5349-55-3
• PubChem SID: 162095091
• PubChem CID: 95316

CALCULATED PROPERTIES

• Acid pKa: 12.997982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40531436
• LogD (pH = 7.4): 0.40531325
• Log P: 0.40531436
• Molar Refractivity: 32.7716 cm^3
• Polarizability: 12.963648 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203440

MP Biomedicals Rare Chemical collection