4-hydroxy-4-methyloxan-2-one

• ChemBase ID: 131005
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: C1COC(=O)CC1(C)O
• Canonical SMILES: O=C1OCCC(C1)(C)O
• InChI: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3
• InChIKey: JYVXNLLUYHCIIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-methyloxan-2-one
• IUPAC Traditional name: 4-hydroxy-4-methyloxan-2-one
• Synonyms: (±)-Mevalonic acid lactone; (±)-Mevalonolactone-5-3H

Database IDs

• CAS Number: 125441-02-3
• PubChem SID: 162225283; 24897029
• PubChem CID: 71308375

CALCULATED PROPERTIES

• Acid pKa: 14.71489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42890844
• LogD (pH = 7.4): -0.42890847
• Log P: -0.42890844
• Molar Refractivity: 31.0192 cm^3
• Polarizability: 12.506425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 16 °C; 62 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); R
• UN Number: 2910
• German water hazard class: 1
• Hazard Class: 7
• Risk Statements: 11
• Safety Statements: 16-26-36
• RID/ADR: UN 2910 7
• Storage Temperature: -20°C

Product Information

• Extent of Labeling: 10-40 Ci/mmol
• Shipped in: dry ice

DETAILS

Sigma Aldrich - M5654

包装
serum bottle