propan-2-yl propanoate

• ChemBase ID: 295529
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCC(=O)OC(C)C
• Canonical SMILES: CCC(=O)OC(C)C
• InChI: InChI=1S/C6H12O2/c1-4-6(7)8-5(2)3/h5H,4H2,1-3H3
• InChIKey: IJMWOMHMDSDKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl propanoate
• IUPAC Traditional name: isopropyl propionate
• Synonyms: Propionic acid isopropyl ester; Isopropyl propionate; 丙酸异丙酯

Database IDs

• CAS Number: 637-78-5
• EC Number: 211-300-8
• MDL Number: MFCD00051553
• Beilstein Number: 1699921
• PubChem SID: 180681060
• PubChem CID: 12508

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3964672
• LogD (pH = 7.4): 1.3964672
• Log P: 1.3964672
• Molar Refractivity: 31.2071 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 108-110°C
• Flash Point: 15°C(59°F)
• Density: 0.871
• Refractive Index: 1.3885

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN2409
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 2-16-23-24-29-33
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Hazard statements: H225
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 98%