(2-2H)propan-2-ol

• ChemBase ID: 148252
• Molecular Formular: C3H8O
• Molecular Mass: 60.09502
• Monoisotopic Mass: 60.05751488
• SMILES: C(C)(C)O
• Canonical SMILES: CC(O)C
• InChI: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
• InChIKey: KFZMGEQAYNKOFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-^2H)propan-2-ol
• IUPAC Traditional name: (2-^2H)propan-2-ol
• Synonyms: Isopropanol-2-d1; 2-Propanol-2-d1; 异丙醇-2-d1; 2-丙醇-2-d1

Database IDs

• CAS Number: 3972-26-7
• MDL Number: MFCD00144520
• PubChem SID: 24872784; 162242428
• PubChem CID: 12213344

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 17.4287 cm^3
• Polarizability: 6.874204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -89.5 °C(lit.)
• Boiling Point: 82 °C(lit.)
• Flash Point: 12 °C; 53.6 °F
• Refractive Index: n20/D 1.377(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 1219
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11
• Safety Statements: 16
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1219 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 61.09 by atom % calculation
• Bulk Density: 0.785 g/mL
• Linear Formula: (CH3)2CDOH

DETAILS

Sigma Aldrich - 492841

Packaging
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.