1-Butan-d₉-ol - ≥98 atom% D , CAS No.25493-17-8

CAS: 25493-17-8 Cat. No.: B471978 Summenformel: CD₃CD₂CD₂CD₂OH Molekulargewicht: 83.18 EG-Nummer: 694-065-8

GRADE & PURITY ≥98 atom% D

Synonyms

d9-butanol | 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol | D98241 | Butan-d9-1-ol | J-016019 | (?H?)butan-1-ol | DTXSID20708652 | (~2~H_9_)Butan-1-ol | n-Butyl-d9 Alcohol | 1-Butan-d9-ol | 1-Butan-d9-ol, 98 atom % D | A935339

Storage

Room temperature

Specifications

Synonyme

d9-butanol | 1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol | D98241 | Butan-d9-1-ol | J-016019 | (?H?)butan-1-ol | DTXSID20708652 | (~2~H_9_)Butan-1-ol | n-Butyl-d9 Alcohol | 1-Butan-d9-ol | 1-Butan-d9-ol, 98 atom % D | A935339

Spezifikationen & Reinheit

≥98 atom% D

Storage

Room temperature

Reinheit

≥98 atom% D

Namen und Kennungen

Kanonisches Lächeln

CCCCO

IUPAC Name

1,1,2,2,3,3,4,4,4-nonadeuteriobutan-1-ol

InChIKey

LRHPLDYGYMQRHN-YNSOAAEFSA-N

INCHI

1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3/i1D3,2D2,3D2,4D2

Isomere SMILES

[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O

Molekulargewicht

83.18

Reaxy-Rn

969148

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969148&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 83.180 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• 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: 13.100
• 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