Methanol-12C,d4 - ≥99.8 atom% D, contains 0.05 % (v/v) TMS , CAS No.811-98-3

CAS: 811-98-3 Cat. No.: M102264 Formula: CD₃OD Molecular Weight: 36.07 Beilstein Registry Number: 1733278 EC Number: 212-378-6

GRADE & PURITY ≥99.8 atom% D, contains 0.05 % (v/v) TMS

Synonyms

Methyl-d3 alcohol d | Methanol-d4 | Methan-d3-ol-d | Tetradeuteromethanol | Methyl Alcohol-d4 | trideuterio(deuteriooxy)methane

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Specifications

Synonyms

Methyl-d3 alcohol d | Methanol-d4 | Methan-d3-ol-d | Tetradeuteromethanol | Methyl Alcohol-d4 | trideuterio(deuteriooxy)methane

Specifications & Purity

≥99.8 atom% D, contains 0.05 % (v/v) TMS

Storage

Protected from light,Room temperature,Argon charged,Desiccated

Shipped In

Normal

Purity

≥99.8 atom% D

Names and Identifiers

Pubchem Sid

504754630

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504754630

Canonical Smiles

CO

IUPAC Name

trideuterio(deuteriooxy)methane

InChIKey

OKKJLVBELUTLKV-MZCSYVLQSA-N

INCHI

1S/CH4O/c1-2/h2H,1H3/i1D3,2D

Isomeric SMILES

[2H]OC([2H])([2H])[2H]

WGK Germany

1

Alternate CAS

67-56-1（Unlabeled）

UN Number

UN1230

Packing Group

II

Molecular Weight

36.07

Beilstein

1733278

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Miscible with water, ethanol, ether, acetone and chloroform.
• Sensitivity: Light and Moisture sensitive
• Refractive Index: 1.326
• Flash Point(°F): 51.8 °F
• Flash Point(°C): 11°C
• Boil Point(°C): 65.4°C
• Melt Point(°C): -98°C
• Molecular Weight: 36.066 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 36.0513 Da
• Monoisotopic Mass: 36.0513 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 2
• Formal Charge: 0
• Complexity: 2.000
• Isotope Atom Count: 4
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1