4-[(2H)hydroxy]-4-(2H3)methyl(2H8)pentan-2-one

• ChemBase ID: 137173
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC(=O)CC(C)(C)O
• Canonical SMILES: CC(=O)CC(O)(C)C
• InChI: InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
• InChIKey: SWXVUIWOUIDPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(^2H)hydroxy]-4-(^2H₃)methyl(^2H₈)pentan-2-one
• IUPAC Traditional name: 4-[(^2H)hydroxy]-4-(^2H₃)methyl(^2H₈)pentan-2-one
• Synonyms: Diacetone alcohol-d12; 4-Hydroxy-4-methyl-2-pentanone-d12; 二丙酮醇-d12; 4-羟基-4-甲基-2-戊酮-d12

Database IDs

• CAS Number: 114253-85-9
• MDL Number: MFCD00190463
• PubChem SID: 162231438; 24872295
• PubChem CID: 10701857

CALCULATED PROPERTIES

• Acid pKa: 15.214092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2231962
• LogD (pH = 7.4): 0.22319618
• Log P: 0.2231962
• Molar Refractivity: 31.6534 cm^3
• Polarizability: 12.552849 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 166 °C(lit.)
• Flash Point: 136.4 °F; 58 °C
• Density: 1.026 g/mL at 25 °C
• Refractive Index: n20/D 1.423(lit.)
• Mass Shift: M+12

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 127.99 by atom % calculation
• Linear Formula: (CD3)2C(OD)CD2COCD3

DETAILS

Sigma Aldrich - 487694

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.