(3S,6S)-(+)-3,6-Octanediol - ≥99% , CAS No.136705-66-3

CAS: 136705-66-3 Cat. No.: S281745 Molecular Weight: 146.23 PubChem CID: 7009316

GRADE & PURITY ≥99%

Synonyms

MFCD01631088 | SCHEMBL3885660 | DTXSID901314142 | (3S,6S)-Octane-3,6-diol | D94487 | (3S,6S)-3,6-OCTANEDIOL | BCKOQWWRTRBSGR-YUMQZZPRSA-N | 3,6-Octanediol,(3S,6S)- | J-006891 | (3S,6S)-(+)-3,6-Octanediol | AKOS017343451 | WS-01935 | 3,6-Octanediol, (3S,6S

Storage

Room temperature

Specifications

Synonyms

MFCD01631088 | SCHEMBL3885660 | DTXSID901314142 | (3S, 6S)-Octane-3, 6-diol | D94487 | (3S, 6S)-3, 6-OCTANEDIOL | BCKOQWWRTRBSGR-YUMQZZPRSA-N | 3, 6-Octanediol, (3S, 6S)- | J-006891 | (3S, 6S)-(+)-3, 6-Octanediol | AKOS017343451 | WS-01935 | 3, 6-Octanediol, (3S, 6S

Specifications & Purity

≥99%

Storage

Room temperature

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCC(CCC(CC)O)O
• IUPAC Name: (3S,6S)-octane-3,6-diol
• InChIKey: BCKOQWWRTRBSGR-YUMQZZPRSA-N
• INCHI: 1S/C8H18O2/c1-3-7(9)5-6-8(10)4-2/h7-10H,3-6H2,1-2H3/t7-,8-/m0/s1
• Isomeric SMILES: CC[C@@H](CC[C@H](CC)O)O
• PubChem CID: 7009316
• Molecular Weight: 146.23

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

Chemical and Physical Properties

• Melt Point(°C): 49-51°C
• Molecular Weight: 146.230 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 146.131 Da
• Monoisotopic Mass: 146.131 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 63.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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