Hexane-d₁₄ - ≥99 atom% D , CAS No.21666-38-6

CAS: 21666-38-6 Cat. No.: H121283 Molecular Weight: 100.26 Beilstein Registry Number: 100.26 EC Number: 680-747-2

GRADE & PURITY ≥99 atom% D

Synonyms

VLKZOEOYAKHREP-ZLKPZJALSA-N | MFCD00037562 | D99424 | Tetradecadeuterohexane | Q13640581 | J-014221 | Hexane-d14, 99 atom % D | N-HEXANE-D14 | n-Hexane-d{14} | 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecadeuteriohexane | Hexane-1,1,1,2,2,3,3,4,4,5,5,6,6,6-d14 |

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Overview

Hexane-d14 is a deuterated NMR solvent that is useful in NMR-based research and analyses.

Specifications

Synonyms

VLKZOEOYAKHREP-ZLKPZJALSA-N | MFCD00037562 | D99424 | Tetradecadeuterohexane | Q13640581 | J-014221 | Hexane-d14, 99 atom % D | N-HEXANE-D14 | n-Hexane-d{14} | 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6-tetradecadeuteriohexane | Hexane-1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6-d14 |

Specifications & Purity

≥99 atom% D

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥99 atom% D

Names and Identifiers

• Canonical Smiles: CCCCCC
• IUPAC Name: 1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecadeuteriohexane
• InChIKey: VLKZOEOYAKHREP-ZLKPZJALSA-N
• INCHI: 1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3/i1D3,2D3,3D2,4D2,5D2,6D2
• Isomeric SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
• WGK Germany: 3
• Alternate CAS: 110-54-3（ Unlabeled）
• Molecular Weight: 100.26
• Beilstein: 100.26
• Reaxy-Rn: 1730733
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1730733&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Hydrocarbons
    • Class Saturated hydrocarbons
      • Subclass Alkanes

• Kingdom: Organic compounds
• Superclass: Hydrocarbons
• Class: Saturated hydrocarbons
• Subclass: Alkanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkanes
• Alternative Parents: Not available
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic alkane - Alkane - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
• 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: Mixes with most organic solvents, chloroform, ether and alcohol. Insoluble in water.
• Sensitivity: Hygroscopic；Light sensitive
• Refractive Index: 1.3718
• Flash Point(°F): 10.4 °F
• Flash Point(°C): -12 °C
• Boil Point(°C): 69°C
• Molecular Weight: 100.260 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 100.197 Da
• Monoisotopic Mass: 100.197 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 12.000
• Isotope Atom Count: 14
• 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. Gao Zhiwen, Wang Yu, Yuan Lei, Shi Xinrui, Shang Yihao, Jiang Jingang, Zhang Min, Fang Shuhui, Zhang Wei, Liu Yue.  (2024)  Room-temperature co-upcycling of polyvinyl chloride and polypropylene.  Nature Sustainability,      [PMID:] [10.1038/s41893-024-01468-7]