1,2-Heptanediol - ≥98% , CAS No.3710-31-4

CAS: 3710-31-4 Cat. No.: H156868 분자식: C₇H₁₆O₂ 분자량: 132.20 EC 번호: 855-780-2

등급 & 순도 ≥98%

Synonyms

AI3-13217 | H0948 | SCHEMBL153368 | MFCD01861287 | A874185 | AKOS027321028 | 1,2-Heptanediol | GCXZDAKFJKCPGK-UHFFFAOYSA- | SB84082 | heptane-1,2-diol | InChI=1/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3 | AS-56767 | DTXSID50958269 | FT-0690837 | 1,2-Dihy

Storage

Store at 2-8°C

Shipped In

Wet ice

사양

동의어

AI3-13217 | H0948 | SCHEMBL153368 | MFCD01861287 | A874185 | AKOS027321028 | 1,2-Heptanediol | GCXZDAKFJKCPGK-UHFFFAOYSA- | SB84082 | heptane-1,2-diol | InChI=1/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3 | AS-56767 | DTXSID50958269 | FT-0690837 | 1,2-Dihy

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

정식 스마일

CCCCCC(CO)O

IUPAC Name

heptane-1,2-diol

InChIKey

GCXZDAKFJKCPGK-UHFFFAOYSA-N

INCHI

1S/C7H16O2/c1-2-3-4-5-7(9)6-8/h7-9H,2-6H2,1H3

이성체 SMILES

CCCCCC(CO)O

분자량

132.20

Reaxy-Rn

1719535

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719535&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: Secondary alcohols 1,2-diols Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Secondary alcohol - 1,2-diol - 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

• 굴절률: 1.44
• 끓는점(°C): 130°C/11mmHg(lit.)
• 분자량: 132.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 132.115 Da
• Monoisotopic Mass: 132.115 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 54.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1