(2H6)propan-2-one

• ChemBase ID: 106240
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: CC(=O)C
• Canonical SMILES: CC(=O)C
• InChI: InChI=1S/C3H6O/c1-3(2)4/h1-2H3
• InChIKey: CSCPPACGZOOCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₆)propan-2-one; propan-2-one; (^2H₆propan-2-one
• IUPAC Traditional name: acetone; deuterated acetone
• Synonyms: Hexadeuteroacetone; Deuterated acetone; Acetone-d6; Acetone-d; ACETONE-D6; 氘代丙酮; 丙酮-D6; 氘代丙酮

Database IDs

• CAS Number: 666-52-4
• EC Number: 211-563-9
• MDL Number: MFCD00044635
• Beilstein Number: 1702935
• PubChem SID: 24866475; 24878459; 24850533; 24877784; 24854203; 24848854; 24867199; 24867200; 24865739; 24868888; 24874251; 162087674; 24867056; 24868149; 24857839; 24868148; 24865738; 24868139
• PubChem CID: 522220
• Chemspider ID: 455535
• Wikipedia Title: Deuterated_acetone

CALCULATED PROPERTIES

• Acid pKa: 19.51124
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.106279805
• LogD (pH = 7.4): 0.106279805
• Log P: 0.106279805
• Molar Refractivity: 16.1948 cm^3
• Polarizability: 6.329682 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

• Apperance: Liquid; Liquid in prescored ampoules, 0.5ml/ampoule; Liquid in prescored ampoules, 0.75ml/ampoule
• Melting Point: -93.8 °C(lit.); -94°C; -94°C
• Boiling Point: 55.5 °C(lit.); 56°C; 56°C
• Flash Point: -19 °C; -19 °C; -2.2 °F
• Density: .873 g/mL at 25 °C; 0.872; 0.872 g cm^-3; 0.872 g/mL at 25 °C(lit.)
• Refractive Index: 1.3554; n20/D 1.355(lit.)