2-Propanol-d₈ - ≥99.5 atom% D , CAS No.22739-76-0

CAS: 22739-76-0 Cat. No.: P432348 Molecular Weight: 68.14 Beilstein Registry Number: 1816231 EC Number: 245-189-2

GRADE & PURITY ≥99.5 atom% D

Synonyms

AKOS015903465 | D99058 | EINECS 245-189-2 | 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane | 2-Propan-1,1,1,2,3,3,3-d7-ol-d | Propan-1,1,1,2,3,3,3-d7-2-ol-d | (O,1,1,1,2,3,3,3-2H8)Propan-2-ol | J-014836 | A935653 | MFCD00044341 | 2-Propanol-d8 | 2-Propa

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Propanol-d 8 (Isopropanol-d 8 ) is a deuterated derivative of isopropanol. Generation and decay of correlated radical pairs (SCRP) during the reduction of acetone(D 6 ) in 2-propanol(D 8 ) have been studied by Fourier transform-electron paramagnetic resonance (FT-EPR) spectroscopy. It participates as solvent during the evaluation of triplet decay constants, triplet lifetime and photoreduction rate constants of benzophenone.

Application

2-Propanol-d 8 may be used in the preparation of 2-iodopropane-d 7 .

Specifications

Synonyms

AKOS015903465 | D99058 | EINECS 245-189-2 | 1, 1, 1, 2, 3, 3, 3-heptadeuterio-2-deuteriooxypropane | 2-Propan-1, 1, 1, 2, 3, 3, 3-d7-ol-d | Propan-1, 1, 1, 2, 3, 3, 3-d7-2-ol-d | (O, 1, 1, 1, 2, 3, 3, 3-2H8)Propan-2-ol | J-014836 | A935653 | MFCD00044341 | 2-Propanol-d8 | 2-Propa

Specifications & Purity

≥99.5 atom% D

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99.5 atom% D

Names and Identifiers

• Canonical Smiles: CC(C)O
• IUPAC Name: 1,1,1,2,3,3,3-heptadeuterio-2-deuteriooxypropane
• InChIKey: KFZMGEQAYNKOFK-PIODKIDGSA-N
• INCHI: 1S/C3H8O/c1-3(2)4/h3-4H,1-2H3/i1D3,2D3,3D,4D
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])O[2H]
• WGK Germany: 3
• Molecular Weight: 68.14
• Beilstein: 1816231
• Reaxy-Rn: 635639
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635639&ln=

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: Secondary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,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

• Sensitivity: heat sensitive
• Refractive Index: 1.3728
• Flash Point(°F): 53.6 °F
• Flash Point(°C): 12 °C
• Boil Point(°C): 82°C
• Melt Point(°C): -89.5°C
• Molecular Weight: 68.140 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 68.1077 Da
• Monoisotopic Mass: 68.1077 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 4
• Formal Charge: 0
• Complexity: 10.800
• Isotope Atom Count: 8
• 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

References

1. Wang Tianjiao, Xin Yu, Chen Bingfeng, Zhang Bin, Luan Sen, Dong Minghua, Wu Yuxuan, Cheng Xiaomeng, Liu Ye, Liu Huizhen, Han Buxing.  (2024)  Selective hydrodeoxygenation of α, β-unsaturated carbonyl compounds to alkenes.  Nature Communications,  15  (1): (1-10).  [PMID:38461211] [10.1038/s41467-024-46383-9]