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

• ChemBase ID: 134718
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: CC(=O)CCC
• Canonical SMILES: CCCC(=O)C
• InChI: InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
• InChIKey: XNLICIUVMPYHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1,1,3,3-^2H₅)pentan-2-one
• IUPAC Traditional name: (1,1,1,3,3-^2H₅)pentan-2-one
• Synonyms: Ethyl(acetone-d5); Methyl-d3 propyl-1,1-d2 ketone; 2-Pentanone-1,1,1,3,3-d5; 乙基(丙酮-d5); 甲基-d3 丙基-1,1-d2 甲酮; 2-戊酮-1,1,1,3,3-d5

Database IDs

• CAS Number: 24313-49-3
• MDL Number: MFCD00084160
• PubChem SID: 24881364; 162228994
• PubChem CID: 12006902

CALCULATED PROPERTIES

• Acid pKa: 19.646713
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2513844
• LogD (pH = 7.4): 1.2513844
• Log P: 1.2513844
• Molar Refractivity: 25.4227 cm^3
• Polarizability: 10.010134 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -78 °C(lit.)
• Boiling Point: 101-105 °C(lit.)
• Flash Point: 44.6 °F; 7 °C
• Density: 0.855 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1249
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-36/37/38
• Safety Statements: 9-16-26-29-33-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1249 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 91.07 by atom % calculation
• Linear Formula: CH3CH2CD2COCD3

DETAILS

Sigma Aldrich - 591955

Packaging
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.