tert-Butan-d9-ol - ≥98%(CP),≥98 atom% D, NMR , CAS No.25725-11-5

CAS: 25725-11-5 Cat. No.: M757287 Molecular Weight: 83.18 EC Number: 686-098-1

GRADE & PURITY ≥98%(CP),≥98 atom% D, NMR

Synonyms

2-Methyl-2-propan-d9-ol | tert-Butyl-d9 alcohol | tert-Butyl-d9 Alcohol | 2-Propan-1,1,1,3,3,3-d6-ol | 2-(Methyl-d3)-2-propan-1,1,1,3,3,3-d6-ol

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-Methyl-2-propan-d9-ol | tert-Butyl-d9 alcohol | tert-Butyl-d9 Alcohol | 2-Propan-1, 1, 1, 3, 3, 3-d6-ol | 2-(Methyl-d3)-2-propan-1, 1, 1, 3, 3, 3-d6-ol

Specifications & Purity

≥98%(CP), ≥98 atom% D, NMR

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(CP), ≥98 atom% D

Names and Identifiers

• Canonical Smiles: CC(C)(C)O
• IUPAC Name: 1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-ol
• InChIKey: DKGAVHZHDRPRBM-GQALSZNTSA-N
• INCHI: 1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3,3D3
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O
• Alternate CAS: 75-65-0（unlabelled）
• UN Number: 1120
• Packing Group: II
• Molecular Weight: 83.18

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: Tertiary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
• 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

• Boil Point(°C): 83 °C (lit.)
• Melt Point(°C): 23-26 °C (lit.)
• Molecular Weight: 83.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 83.1297 Da
• Monoisotopic Mass: 83.1297 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 25.100
• Isotope Atom Count: 9
• 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