2-(2H3)methyl(2H6)propan-2-ol

• ChemBase ID: 134964
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: CC(C)(C)O
• Canonical SMILES: CC(O)(C)C
• InChI: InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
• InChIKey: DKGAVHZHDRPRBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₆)propan-2-ol
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₆)propan-2-ol
• Synonyms: 2-Methyl-2-propan-d9-ol; tert-Butyl-d9 alcohol; tert-Butan-d9-ol; 2-甲基-2-丙基-d9-醇; 特丁基醇-d9; 叔丁醇-d9

Database IDs

• CAS Number: 25725-11-5
• MDL Number: MFCD00145361
• PubChem SID: 162229239
• PubChem CID: 12985037

CALCULATED PROPERTIES

• Acid pKa: 18.086988
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.53538257
• LogD (pH = 7.4): 0.53538257
• Log P: 0.53538257
• Molar Refractivity: 22.0669 cm^3
• Polarizability: 8.715081 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-26 °C(lit.)
• Boiling Point: 83 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.868 g/mL at 25 °C
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1120
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20-36/37
• Safety Statements: 9-16-46
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H332
• GHS Precautionary statements: P210
• RID/ADR: UN 1120 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 83.00 by atom % calculation
• Linear Formula: C(CD3)3OH

DETAILS

Sigma Aldrich - 614998

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.