(1,1,1,3,3,3-2H6)propan-2-ol

• ChemBase ID: 147915
• 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: (1,1,1,3,3,3-^2H₆)propan-2-ol
• IUPAC Traditional name: (1,1,1,3,3,3-^2H₆)propan-2-ol
• Synonyms: Isopropanol-1,1,1,3,3,3-d6; Isopropyl-1,1,1,3,3,3-d6 alcohol; 2-Propanol-1,1,1,3,3,3-d6; 异丙基-1,1,1,3,3,3-d6 醇; 异丙醇-1,1,1,3,3,3-d6; 2-丙醇-1,1,1,3,3,3-d6

Database IDs

• CAS Number: 3976-29-2
• MDL Number: MFCD00144521
• Beilstein Number: 1699397
• PubChem SID: 24864492; 162242096
• PubChem CID: 12213346

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

• Boiling Point: 82 °C(lit.)
• Flash Point: 16 °C; 60.8 °F
• Density: 0.86 g/mL at 25 °C
• Refractive Index: n20/D 1.374(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1219
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-67
• Safety Statements: 7-16-24/25-26
• 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: 99 atom % D
• Mol. Weight: mol wt 66.14
• Linear Formula: (CD3)2CHOH

DETAILS

Sigma Aldrich - 392898

Packaging
1, 5 g in ampule