4-(fluoromethyl)-4-hydroxyoxan-2-one

• ChemBase ID: 154432
• Molecular Formular: C6H9FO3
• Molecular Mass: 148.1322632
• Monoisotopic Mass: 148.05357237
• SMILES: C1COC(=O)CC1(CF)O
• Canonical SMILES: FCC1(O)CCOC(=O)C1
• InChI: InChI=1S/C6H9FO3/c7-4-6(9)1-2-10-5(8)3-6/h9H,1-4H2
• InChIKey: DPPMVKMESJJAJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(fluoromethyl)-4-hydroxyoxan-2-one
• IUPAC Traditional name: 4-(fluoromethyl)-4-hydroxyoxan-2-one
• Synonyms: Tetrahydro-4-fluoromethyl-4-hydroxy-2H-pyran-2-one; ZR 3516; 6-Fluoromevalonate

Database IDs

• CAS Number: 2822-77-7
• MDL Number: MFCD08276919
• PubChem SID: 24724480; 162248571
• PubChem CID: 119214

CALCULATED PROPERTIES

• Acid pKa: 13.394539
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.58472663
• LogD (pH = 7.4): -0.58472705
• Log P: -0.58472663
• Molar Refractivity: 30.8708 cm^3
• Polarizability: 12.362446 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥3 mg/mL
• Apperance: yellow tint viscous liquid

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC)
• Empirical Formula (Hill Notation): C6H9FO3

DETAILS

Sigma Aldrich - F2929

Biochem/physiol Actions
Mevalonate-pyrophosphate decarboxylase inhibitor