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

• ChemBase ID: 145170
• 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-(^2H)ol
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₆)propan-2-(^2H)ol
• Synonyms: tert-Butyl alcohol-d10; 2-Methyl-2-propanol-d10; tert-Butanol-d10; 2-甲基-2-丙醇-d10; 叔丁醇-d10

Database IDs

• CAS Number: 53001-22-2
• EC Number: 258-288-0
• MDL Number: MFCD00064244
• PubChem SID: 24850535; 162239380
• PubChem CID: 2723971

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: 8.788117 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.893 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3835(lit.)
• Mass Shift: M+10

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-H319-H332-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1120 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 84.08 by atom % calculation
• Linear Formula: (CD3)3COD

DETAILS

Sigma Aldrich - 175889

Packaging
1, 5 g in ampule