1,16-Hexadecanediol - ≥95%(GC) , CAS No.7735-42-4

CAS: 7735-42-4 Cat. No.: H157401 Formula: C₁₆H₃₄O₂ Molecular Weight: 258.45 Beilstein Registry Number: 1811930 EC Number: 231-794-9

GRADE & PURITY ≥95%(GC)

Synonyms

AS-57115 | DTXSID7064788 | UNII-Z799LHM79S | SCHEMBL318857 | 1,16 Hexadecandiol | 1,16-Dihydroxyhexadecane | CHEBI:195244 | Aminopterine | H0552 | 1,16-Hexadecanediol, 97% | Z799LHM79S | QSPL 082 | alpha,omega-hexadecanediol | Decanamide, N-((4-hydroxy-3-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AS-57115 | DTXSID7064788 | UNII-Z799LHM79S | SCHEMBL318857 | 1,16 Hexadecandiol | 1,16-Dihydroxyhexadecane | CHEBI:195244 | Aminopterine | H0552 | 1,16-Hexadecanediol, 97% | Z799LHM79S | QSPL 082 | alpha,omega-hexadecanediol | Decanamide, N-((4-hydroxy-3-

Specifications & Purity

≥95%(GC)

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

Pubchem Sid

488186063

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488186063

Canonical Smiles

C(CCCCCCCCO)CCCCCCCO

IUPAC Name

hexadecane-1,16-diol

InChIKey

GJBXIPOYHVMPQJ-UHFFFAOYSA-N

INCHI

1S/C16H34O2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18/h17-18H,1-16H2

Isomeric SMILES

C(CCCCCCCCO)CCCCCCCO

WGK Germany

3

Molecular Weight

258.45

Beilstein

1811930

Reaxy-Rn

1811931

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1811931&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: Long-chain fatty alcohols
• Alternative Parents: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Long chain fatty alcohol - 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 long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.
• External Descriptors: a small molecule

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

Associated Targets(non-human)

Aspergillus fumigatus (16427 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cryptococcus neoformans (21258 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in hot Methanol almost transparency
• Boil Point(°C): 200°C/4mmHg(lit.)
• Melt Point(°C): 90-94°C
• Molecular Weight: 258.440 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 258.256 Da
• Monoisotopic Mass: 258.256 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 121.000
• Isotope Atom Count: 0
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 7735-42-4, the molecular formula is C16H34O2, and the molecular weight is 258.45 g/mol. InChIKey GJBXIPOYHVMPQJ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.