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

• ChemBase ID: 145358
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)C)C
• InChI: InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
• InChIKey: NTIZESTWPVYFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl(1,1,1,3,3-^2H₅)pentan-2-one
• IUPAC Traditional name: 4-methyl(1,1,1,3,3-^2H₅)pentan-2-one
• Synonyms: 4-Methyl-2-pentanone-1,1,1,3,3-d5; 4-甲基-2-戊酮-1,1,1,3,3-d5

Database IDs

• CAS Number: 4840-81-7
• MDL Number: MFCD01074182
• PubChem SID: 162239564; 24872299
• PubChem CID: 138367

CALCULATED PROPERTIES

• Acid pKa: 19.613234
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5384034
• LogD (pH = 7.4): 1.5384034
• Log P: 1.5384034
• Molar Refractivity: 29.9713 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 117-118 °C(lit.)
• Flash Point: 14 °C; 57.2 °F
• Density: 0.841 g/mL at 25 °C
• Refractive Index: n20/D 1.396(lit.)
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1245
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20-36/37
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H332-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1245 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 105.15 by atom % calculation
• Linear Formula: (CH3)2CHCD2COCD3

DETAILS

Sigma Aldrich - 487724

Packaging
1 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.