(2,2-2H2)propan-1-ol

• ChemBase ID: 134620
• Molecular Formular: C3H8O
• Molecular Mass: 60.09502
• Monoisotopic Mass: 60.05751488
• SMILES: C(C)CO
• Canonical SMILES: CCCO
• InChI: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
• InChIKey: BDERNNFJNOPAEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-^2H₂)propan-1-ol
• IUPAC Traditional name: (2,2-^2H₂)propan-1-ol
• Synonyms: Propyl-2,2-d2 alcohol; 1-Propanol-2,2-d2; 丙醇-2,2-d2; 1-丙醇-2,2-d2

Database IDs

• CAS Number: 40422-14-8
• MDL Number: MFCD01074093
• PubChem SID: 162228896
• PubChem CID: 12201030

CALCULATED PROPERTIES

• Acid pKa: 16.84662
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.36075327
• LogD (pH = 7.4): 0.36075327
• Log P: 0.36075327
• Molar Refractivity: 17.5339 cm^3
• Polarizability: 6.874204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -127 °C(lit.)
• Boiling Point: 97 °C(lit.)
• Flash Point: 15 °C; 59 °F
• Density: 0.830 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1274
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-41-67
• Safety Statements: 7-16-24-26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H318-H336
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• RID/ADR: UN 1274 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 62.07 by atom % calculation
• Linear Formula: CH3CD2CH2OH

DETAILS

Sigma Aldrich - 589594

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.