2-Heptanol - ≥98% , CAS No.543-49-7

CAS: 543-49-7 Cat. No.: H100747 Molecular Weight: 116.2 Beilstein Registry Number: 1719088 EC Number: 208-844-3

GRADE & PURITY ≥98%

Synonyms

EINECS 208-844-3 | STR03657 | AI3-11263 | NSC 2220 | 2-Heptanol, >=97%, FG | (+/-)-2-Heptanol | 2-Heptanol, >=97% | DL-HEPTAN-2-OL | SCHEMBL22896 | J-509556 | 2-Heptanol, purum, >=99.0% (GC) | 2-Heptyl alcohol | Q2720011 | CHEBI:88815 | Heptyl alcohol, se

Storage

Room temperature

Shipped In

Normal

Overview

2-Heptanol is an aliphatic secondary alcohol. It can undergo selective oxidation to form the corresponding ketone in the presence of a novel Pd catalyst supported on amphiphilic carbon nanotubes.The distribution coefficient of 2-heptanol between micelles and water indicates that it is solubilized both at the surface and in the interior of the micelles.

Specifications

Synonyms

EINECS 208-844-3 | STR03657 | AI3-11263 | NSC 2220 | 2-Heptanol, >=97%, FG | (+/-)-2-Heptanol | 2-Heptanol, >=97% | DL-HEPTAN-2-OL | SCHEMBL22896 | J-509556 | 2-Heptanol, purum, >=99.0% (GC) | 2-Heptyl alcohol | Q2720011 | CHEBI:88815 | Heptyl alcohol, se

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181237
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181237
• Canonical Smiles: CCCCCC(C)O
• IUPAC Name: heptan-2-ol
• InChIKey: CETWDUZRCINIHU-UHFFFAOYSA-N
• INCHI: 1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
• Isomeric SMILES: CCCCCC(C)O
• WGK Germany: 3
• RTECS: MJ2975000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 116.2
• Beilstein: 1719088
• Reaxy-Rn: 1719088
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1719088&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 Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not soluble in water, but miscible with ethanol, ether, and benzene.
• Refractive Index: 1.42
• Flash Point(°F): 140 °F
• Flash Point(°C): 60 °C
• Boil Point(°C): 160-162°C
• Molecular Weight: 116.200 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 116.12 Da
• Monoisotopic Mass: 116.12 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 43.700
• 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

References

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