tert-Butanol-d10 - ≥98 atom% D,≥96% , CAS No.53001-22-2

CAS: 53001-22-2 Cat. No.: T346927 Molecular Weight: 84.18 EC Number: 258-288-0 PubChem CID: 2723971

GRADE & PURITY ≥98 atom% D,≥96%

Synonyms

1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane | tert-Butanol-d10 | 2-Methyl-2-propanol-d10 | (2H10)-2-Methylpropan-2-ol | tert-Butanol-d10, reagent grade, >=99 atom % D, >=99% (CP) | t-butanol-d10 | 2-(~2~H_3_)Methyl(~2~H_6_)propan-2

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Product Describtion:

tert-Butanol-d10 (tert-Butyl alcohol-d10) is a deuterated derivative of tert-butanol. It participates in the synthesis of cyanoacetic acid-tert-butylester-d9. Conformational analysis of 2,3-dihydroxypropanoic acid in tert-butyl alcohol-d10 indicates the dominance of gauche-hydroxyl rotamers (92%) under low pH conditions.

Product Application:

tert-Butanol-d10 may be used in the synthesis of cyanoacetic acid-tert-butylester-d9 and tert-butoxide-d9 (BuOK-d9).

Specifications

Synonyms

1, 1, 1, 3, 3, 3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane | tert-Butanol-d10 | 2-Methyl-2-propanol-d10 | (2H10)-2-Methylpropan-2-ol | tert-Butanol-d10, reagent grade, >=99 atom % D, >=99% (CP) | t-butanol-d10 | 2-(~2~H_3_)Methyl(~2~H_6_)propan-2

Specifications & Purity

≥98 atom% D, ≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98 atom% D, ≥96%

Names and Identifiers

• Pubchem Sid: 504760842
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760842
• Canonical Smiles: CC(C)(C)O
• IUPAC Name: 1,1,1,3,3,3-hexadeuterio-2-deuteriooxy-2-(trideuteriomethyl)propane
• InChIKey: DKGAVHZHDRPRBM-SGLLWXCUSA-N
• INCHI: 1S/C4H10O/c1-4(2,3)5/h5H,1-3H3/i1D3,2D3,3D3,5D
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])O[2H]
• WGK Germany: 3
• PubChem CID: 2723971
• Molecular Weight: 84.18

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

• Sensitivity: Hygroscopic;heat sensitive
• Refractive Index: n20/D 1.3835(lit.)
• Boil Point(°C): 82° C (lit.)
• Molecular Weight: 84.180 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 84.1359 Da
• Monoisotopic Mass: 84.1359 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 25.100
• Isotope Atom Count: 10
• 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