(2H3)methan(2H)ol

• ChemBase ID: 126924
• Molecular Formular: CH4O
• Molecular Mass: 32.04186
• Monoisotopic Mass: 32.02621475
• SMILES: OC
• Canonical SMILES: CO
• InChI: InChI=1S/CH4O/c1-2/h2H,1H3
• InChIKey: OKKJLVBELUTLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methan(^2H)ol
• IUPAC Traditional name: deuterated methanol
• Synonyms: Deuterated methanol; Methyl-d3 alcohol d; Tetradeuteromethanol; Methanol-d4; Methanol-d; Methyl-12C-d3 alcohol-d; Methanol-12C,d4; 全氘代甲醇; 四氘代甲醇; 甲醇-d4; 全氘代甲醇

Database IDs

• CAS Number: 811-98-3
• EC Number: 212-378-6
• MDL Number: MFCD00044637
• Beilstein Number: 1733278
• PubChem SID: 24858691; 24874255; 24868789; 24854205; 24866169; 24882064; 24874243; 24861205; 24868142; 24866472; 24877554; 24856172; 24867658; 24877756; 24879954; 24857874; 24877782; 162221250; 24880588; 24866460; 24849183; 24867319; 24851634; 24879041
• PubChem CID: 71568
• Chemspider ID: 64640
• Wikipedia Title: Deuterated_methanol

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

• Apperance: Liquid; Liquid, in prescored ampoules, 0.75ml/ampoule; Liquid, in prescored ampoules, 1g/ampoule
• Melting Point: -98°C; -98°C
• Boiling Point: 64.7°C; 65°C; 65.4 °C(lit.)
• Flash Point: 11 °C; 11°C(52°F); 51.8 °F
• Density: 0.888 g cm^-3; 0.888 g/mL at 25 °C(lit.); 0.89
• Refractive Index: n20/D 1.326(lit.)
• Heat Capacity: 87.9 J K^-1 mol^-1
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230; UN1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-23/24/25-39/23/24/25; R11, R23/24/25, R39/23/24/25
• Safety Statements: 7-16-36/37-45; S7, S16, S36/37, S45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H310-H330-H370; H225-H301 + H311 + H331-H370; H225-H301-H311-H330-H370; H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P307 + P311; P210-P260-P280-P301 + P310-P311; P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A
• RID/ADR: UN 1230 3/PG 2

Product Information

• Purity: 99% (CP)
• Grade: anhydrous
• Isotopic Purity: 99 atom % D; 99.8 atom % D; 99.95 atom % 12C; 99.96 atom % D
• Packaging: pk of 10 × 0.25 mL; pk of 10 × 0.5 mL; pk of 10 × 0.6 mL; pk of 10 × 1 mL; pk of 5 × 0.5 mL
• Description: 13C-depleted
• Impurities: <50 ppm water; ≤0.025% water
• Contains: 0.03 % (v/v) TMS; 0.05 % (v/v) TMS; 0.1 % (v/v) TMS; 1 % (v/v) TMS
• Mol. Weight: mol wt 36.06 by atom % calculation; mol wt 36.07
• Linear Formula: 12CD3OD; CD3OD

DETAILS

Sigma Aldrich - 530530

Packaging
1 pkg in ampule
10×0.75, 10×1 mL in ampule

Sigma Aldrich - 441384

Packaging
1 pkg in ampule
10×0.5, 10×0.6, 10×0.75, 10×1 mL in ampule

Sigma Aldrich - 548537

Packaging
10×0.5 mL in ampule
10, 50 mL in serum bottle

Sigma Aldrich - 439029

Packaging
5, 10 g in ampule
50 g in glass bottle

Sigma Aldrich - 569534

Packaging
5×1, 10×1 mL in ampule

Sigma Aldrich - 417653

Packaging
5, 10 g in ampule
50 g in glass bottle

Sigma Aldrich - 423084

Packaging
1 pkg in ampule

Sigma Aldrich - 522023

Packaging
1 pkg in ampule

Sigma Aldrich - 343803

Packaging
5, 10 g in ampule
50 g in glass bottle

Sigma Aldrich - 269824

Packaging
1 pkg in ampule
5×1 mL in ampule

Sigma Aldrich - 561525

Packaging
1 pkg in ampule

Sigma Aldrich - 422878

Packaging
10 mL in ampule
50 mL in glass bottle

Sigma Aldrich - 453315

Packaging
1 pkg in ampule

Sigma Aldrich - 308811

Packaging
1 pkg in ampule

Sigma Aldrich - 151947

Packaging
1 kg in glass bottle
100 g in Sure/Seal™
1, 5, 10 g in ampule
10 g in glass bottle
10 g in serum bottle
25, 50 g in glass bottle
50 g in serum bottle

Sigma Aldrich - 535435

Packaging
1, 10 g in ampule

Sigma Aldrich - 530875

Packaging
1 L in glass bottle

Sigma Aldrich - 570729

Packaging
50 g in glass bottle

Sigma Aldrich - 194166

Packaging
1, 10 g in ampule

Sigma Aldrich - 236985

Packaging
1 pkg in ampule

Sigma Aldrich - 522139

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 444758

Packaging
1 pkg in ampule
10×0.5, 10×0.75, 10×1 mL in ampule

Sigma Aldrich - 296775

Packaging
1, 5 g in ampule

Sigma Aldrich - 611646

Packaging
10, 25 g in glass bottle