(2H7)propan-2-(2H)ol

• ChemBase ID: 144887
• Molecular Formular: C3H8O
• Molecular Mass: 60.09502
• Monoisotopic Mass: 60.05751488
• SMILES: CC(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: (^2H₇)propan-2-(^2H)ol
• IUPAC Traditional name: (^2H₇)propan-2-(^2H)ol
• Synonyms: Isopropanol-d8; Octadeuteroisopropanol; 2-Propanol-d8; 2-Propanol-d; 异丙醇-d8; 氘代异丙醇; 2-丙醇-d8

Database IDs

• CAS Number: 22739-76-0
• EC Number: 245-189-2
• MDL Number: MFCD00044341
• Beilstein Number: 1816231
• PubChem SID: 24850536; 162239099
• PubChem CID: 2723972

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

• Apperance: Liquid
• Melting Point: -89.5°C
• Boiling Point: 82 °C(lit.); 82.4°C
• Flash Point: -11.7°C(53°F); 12 °C; 53.6 °F
• Density: 0.890 g/mL at 25 °C(lit.); 0.90
• Refractive Index: n20/D 1.3728(lit.)
• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1219; UN1219
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36-67
• Safety Statements: 7-16-24/25-26
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• RID/ADR: UN 1219 3/PG 2

Product Information

• Isotopic Purity: 99.5 atom % D
• Mol. Weight: mol wt 68.16
• Linear Formula: CD3CD(OD)CD3

DETAILS

Sigma Aldrich - 175897

Packaging
25 g in glass bottle
5 g in ampule