1-Hexan-d₁₃-ol - ≥98 atom% D,≥99% , CAS No.204244-84-8

CAS: 204244-84-8 Cat. No.: H464689 분자식: CD₃(CD₂)₄CD₂OH 분자량: 115.25 EC 번호: 693-221-2

GRADE & PURITY ≥98 atom% D,≥99%

Synonyms

D98840 | n-hexyl-d13 alcohol | (~2~H_13_)Hexan-1-ol | 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexan-1-ol | 1-Hexanol-d13 | 1-Hexan-1,1,2,2,3,3,4,4,5,5,6,6,6-d13-ol(9CI) | (H)hexan-1-ol | d13-1-hexanol | J-013300 | SCHEMBL1330602 | DTXSID30583730 | HY-W03

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

동의어

D98840 | n-hexyl-d13 alcohol | (~2~H_13_)Hexan-1-ol | 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexan-1-ol | 1-Hexanol-d13 | 1-Hexan-1,1,2,2,3,3,4,4,5,5,6,6,6-d13-ol(9CI) | (H)hexan-1-ol | d13-1-hexanol | J-013300 | SCHEMBL1330602 | DTXSID30583730 | HY-W03

사양 및 순도

≥98 atom% D,≥99%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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순수함

≥98 atom% D,≥99%

이름과 식별자

• 정식 스마일: CCCCCCO
• IUPAC Name: 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecadeuteriohexan-1-ol
• InChIKey: ZSIAUFGUXNUGDI-UTBWLCBWSA-N
• INCHI: 1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2
• 이성체 SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])O
• 대체 CAS: 111-27-3(unlabelled)
• UN 번호: 2282
• 분자량: 115.25
• Reaxy-Rn: 969167
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=969167&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty alcohols
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohols
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six 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

화학 및 물리적 특성

• 감도: Light sensitive；Moisture sensitive
• 굴절률: n20/D 1.414 (lit.)
• 발화점(°F): 138.2 °F - closed cup
• 발화점(°C): 59.00 °C - closed cup
• 끓는점(°C): 156.5℃ (lit.)
• 녹는점(°C): −52℃ (lit.)
• 분자량: 115.250 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 115.186 Da
• Monoisotopic Mass: 115.186 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 27.400
• Isotope Atom Count: 13
• 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