dimethyl-2H-1,3-dioxol-2-one

• ChemBase ID: 70206
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: o1c(=O)oc(c1C)C
• Canonical SMILES: Cc1oc(=O)oc1C
• InChI: InChI=1S/C5H6O3/c1-3-4(2)8-5(6)7-3/h1-2H3
• InChIKey: QYIOFABFKUOIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl-2H-1,3-dioxol-2-one
• IUPAC Traditional name: dimethyl-1,3-dioxol-2-one
• Synonyms: 4,5-Dimethyl-1,3-dioxol-2-one

Database IDs

• CAS Number: 37830-90-3
• MDL Number: MFCD00135139
• PubChem SID: 162035929
• PubChem CID: 142210

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1327248
• LogD (pH = 7.4): 1.1327248
• Log P: 1.1327248
• Molar Refractivity: 28.0832 cm^3
• Polarizability: 10.503513 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%