(1,1,1,3,3-2H5)butan-2-one

• ChemBase ID: 150515
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: CC(=O)CC
• Canonical SMILES: CCC(=O)C
• InChI: InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
• InChIKey: ZWEHNKRNPOVVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,1,3,3-^2H₅)butan-2-one
• IUPAC Traditional name: (1,1,1,3,3-^2H₅)butan-2-one
• Synonyms: Methyl-d3 ethyl-1,1-d2 ketone; 2-Butanone-1,1,1,3,3-d5; 甲基-d3-乙基-1,1-d2 酮; 2-丁酮-1,1,1,3,3-d5

Database IDs

• CAS Number: 24313-50-6
• MDL Number: MFCD00142884
• PubChem SID: 162244676; 24872360
• PubChem CID: 16213377

CALCULATED PROPERTIES

• Acid pKa: 19.680294
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8068157
• LogD (pH = 7.4): 0.8068157
• Log P: 0.8068157
• Molar Refractivity: 20.8217 cm^3
• Polarizability: 8.168545 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -87 °C(lit.)
• Boiling Point: 80 °C(lit.)
• Flash Point: -1 °C; 30.2 °F
• Density: 0.860 g/mL at 25 °C
• Refractive Index: n20/D 1.379(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1193
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-66-67
• Safety Statements: 9-16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1193 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 77.04 by atom % calculation
• Linear Formula: CH3CD2COCD3

DETAILS

Sigma Aldrich - 491365

Packaging
5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.