methyl propan-2-yl carbonate

• ChemBase ID: 302421
• Molecular Formular: C5H10O3
• Molecular Mass: 118.1311
• Monoisotopic Mass: 118.06299418
• SMILES: CC(C)OC(=O)OC
• Canonical SMILES: COC(=O)OC(C)C
• InChI: InChI=1S/C5H10O3/c1-4(2)8-5(6)7-3/h4H,1-3H3
• InChIKey: RCIJMMSZBQEWKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl propan-2-yl carbonate
• IUPAC Traditional name: isopropyl methyl carbonate
• Synonyms: Methyl isopropyl carbonate; 甲基异丙基碳酸酯

Database IDs

• CAS Number: 51729-83-0
• EC Number: 000-000-0
• MDL Number: MFCD01075689
• Beilstein Number: 1744735

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3152225
• LogD (pH = 7.4): 1.3152225
• Log P: 1.3152225
• Molar Refractivity: 28.2038 cm^3
• Polarizability: 11.458225 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 116-118°C
• Flash Point: 27°C(80°F)
• Density: 0.975
• Refractive Index: 1.3830

Safety Information

• UN Number: UN3272
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 97%