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

CAS: 3710-31-4 Cat. No.: H156868 Molecular Weight: 132.20 EC Number: 855-780-2

GRADE & PURITY ≥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

Specifications

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

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCCC(CO)O
• Molecular Weight: 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
    • Class Fatty Acyls
      • Subclass Fatty alcohols

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.44
• Boil Point(°C): 130°C/11mmHg(lit.)
• Molecular Weight: 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