(2H9)butan-2-ol

• ChemBase ID: 135657
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CCC(C)O
• Canonical SMILES: CCC(O)C
• InChI: InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3
• InChIKey: BTANRVKWQNVYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₉)butan-2-ol
• IUPAC Traditional name: (^2H₉)butan-2-ol
• Synonyms: sec-Butyl-d9 alcohol; 仲丁醇-d9

Database IDs

• CAS Number: 1202864-22-9
• MDL Number: MFCD03428274
• PubChem SID: 162229930
• PubChem CID: 71309358

CALCULATED PROPERTIES

• Acid pKa: 17.686255
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.7773283
• LogD (pH = 7.4): 0.7773283
• Log P: 0.7773283
• Molar Refractivity: 21.9527 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98 °C
• Flash Point: 27 °C; 80.6 °F
• Density: 0.905 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1120
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37-67
• Safety Statements: 7/9-13-24/25-26-46
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H335 + H336
• GHS Precautionary statements: P261-P305 + P351 + P338
• RID/ADR: UN 1120 3/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 83.00 by atom % calculation
• Linear Formula: CD3CD2CD(OH)CD3

DETAILS

Sigma Aldrich - 680435

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.