(2H1)methanol

• ChemBase ID: 135451
• Molecular Formular: CH4O
• Molecular Mass: 32.04186
• Monoisotopic Mass: 32.02621475
• SMILES: CO
• Canonical SMILES: CO
• InChI: InChI=1S/CH4O/c1-2/h2H,1H3
• InChIKey: OKKJLVBELUTLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₁)methanol
• IUPAC Traditional name: (^2H₁)methanol
• Synonyms: Methan-d1-ol; Methanol-d1 (methyl-d1); Methyl-d1 Alcohol; Methanol-1-d; 木精-d1; 甲醇-d1 (甲基-d1)

Database IDs

• CAS Number: 4206-31-9
• MDL Number: MFCD00190479
• PubChem SID: 24872549; 162229725
• PubChem CID: 12201670

CALCULATED PROPERTIES

• Acid pKa: 15.775593
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.51857704
• LogD (pH = 7.4): -0.5185771
• Log P: -0.51857704
• Molar Refractivity: 8.2613 cm^3
• Polarizability: 3.208889 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65.4 °C(lit.)
• Flash Point: 11 °C; 51.8 °F
• Density: 0.814 g/mL at 25 °C
• Refractive Index: n20/D 1.326(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• RID/ADR: UN 1230 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 33.05 by atom % calculation
• Linear Formula: CDH2OH

DETAILS

Sigma Aldrich - 490296

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.