4-(hydroxymethyl)-5-methyl-2H-1,3-dioxol-2-one

• ChemBase ID: 180367
• Molecular Formular: C5H6O4
• Molecular Mass: 130.09874
• Monoisotopic Mass: 130.02660867
• SMILES: o1c(=O)oc(c1C)CO
• Canonical SMILES: OCc1oc(=O)oc1C
• InChI: InChI=1S/C5H6O4/c1-3-4(2-6)9-5(7)8-3/h6H,2H2,1H3
• InChIKey: JEQSUJXHFAXJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-5-methyl-2H-1,3-dioxol-2-one
• IUPAC Traditional name: 4-(hydroxymethyl)-5-methyl-1,3-dioxol-2-one
• Synonyms: 4-(Hydroxymethyl)-5-methyl-1,3-dioxol-2-one; 1,3-Dioxol-2-one, 4-(hydroxymethyl)-5-methyl

Database IDs

• CAS Number: 91526-18-0
• MDL Number: MFCD12165896
• PubChem SID: 164236277
• PubChem CID: 10510878

CALCULATED PROPERTIES

• Acid pKa: 14.254107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08581481
• LogD (pH = 7.4): 0.08581475
• Log P: 0.08581481
• Molar Refractivity: 29.6269 cm^3
• Polarizability: 11.2056 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%