propan-2-(17O)ol

• ChemBase ID: 136185
• Molecular Formular: C3H8O
• Molecular Mass: 61.0947517
• Monoisotopic Mass: 61.06173196
• SMILES: CC(C)[17OH]
• Canonical SMILES: CC([17OH])C
• InChI: InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i4+1
• InChIKey: KFZMGEQAYNKOFK-AZXPZELESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-(^1^7O)ol
• IUPAC Traditional name: propan-2-(^1^7O)ol
• Synonyms: Isopropyl alcohol-17O; 2-Propanol-17O; 异丙醇-17O; 2-丙醇-17O

Database IDs

• CAS Number: 1173018-27-3
• MDL Number: MFCD08702874
• PubChem SID: 162230456
• PubChem CID: 71309655

CALCULATED PROPERTIES

• 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
• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 82 °C
• Density: 0.798 g/mL at 25 °C
• 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: 11-36-67
• Safety Statements: 7-16-24/25-26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H336
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1219 3/PG 2

Product Information

• Isotopic Purity: 20 atom % 17O
• Mol. Weight: mol wt 61.09 by atom % calculation
• Linear Formula: (CH3)2CH17OH

DETAILS

Sigma Aldrich - 609811

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.