5-hydroxy-5-methyloxolan-2-one

• ChemBase ID: 107004
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CC1(O)CCC(=O)O1
• Canonical SMILES: O=C1CCC(O1)(C)O
• InChI: InChI=1S/C5H8O3/c1-5(7)3-2-4(6)8-5/h7H,2-3H2,1H3
• InChIKey: WUZOFVDPWQGWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-5-methyloxolan-2-one
• IUPAC Traditional name: 5-hydroxy-5-methyloxolan-2-one
• Synonyms: LEVULINIC ACID

Database IDs

• CAS Number: 123-76-2
• EC Number: 204-649-2
• PubChem SID: 162093356
• PubChem CID: 16217609

CALCULATED PROPERTIES

• Acid pKa: 12.156628
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19531147
• LogD (pH = 7.4): -0.19531898
• Log P: -0.19531138
• Molar Refractivity: 26.4702 cm^3
• Polarizability: 10.689573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: OI1575000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05202195

MP Biomedicals Rare Chemical collection