2-methylpropan-2-(2H)ol

• ChemBase ID: 146308
• Molecular Formular: C4H10O
• Molecular Mass: 74.1216
• Monoisotopic Mass: 74.07316494
• SMILES: OC(C)(C)C
• 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-methylpropan-2-(^2H)ol
• IUPAC Traditional name: 2-methylpropan-2-(^2H)ol
• Synonyms: 2-Methyl-2-propan(ol-d); tert-Butanol-OD; tert-Butyl alcohol-d; tert-Butan(ol-d); 2-甲基-2-氘代丙醇; 叔丁醇-OD; 叔丁醇-d; 氘代叔丁醇

Database IDs

• CAS Number: 3972-25-6
• EC Number: 223-597-1
• MDL Number: MFCD00044421
• PubChem SID: 24850528; 162240506
• PubChem CID: 517695

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

• Melting Point: 23-26 °C(lit.)
• Boiling Point: 83 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.786 g/mL at 25 °C
• Refractive Index: n20/D 1.3847(lit.)
• Mass Shift: M+1

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: 99 atom % D
• Mol. Weight: mol wt 75.13 by atom % calculation
• Linear Formula: (CH3)3COD

DETAILS

Sigma Aldrich - 175765

Packaging
25 g in glass bottle
5 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.