1,6-Hexanediol - ≥98% , CAS No.629-11-8

CAS: 629-11-8 Cat. No.: H103708 Formula: C₆H₁₄O₂ Molecular Weight: 118.17 Beilstein Registry Number: 1633461 EC Number: 211-074-0

GRADE & PURITY ≥98%

Synonyms

AI3-03307 | CAS-629-11-8 | H0099 | .omega.-Hexanediol | 1,6hexanediol | 1,6-HEXANEDIOL | A834086 | Hexane-1,6-diol | NCGC00258004-01 | 1,6-hexandiol | 1,6-hexan-diol | HEXAMETHYLENE GLYCOL [MI] | InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H | EINECS 211-07

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

1,6-Hexanediol is often used to introduce C6-spacer groups into molecular substrates. It is also widely used in the synthesis of various polyesters.

Specifications

Synonyms

AI3-03307 | CAS-629-11-8 | H0099 | .omega.-Hexanediol | 1,6hexanediol | 1,6-HEXANEDIOL | A834086 | Hexane-1,6-diol | NCGC00258004-01 | 1,6-hexandiol | 1,6-hexan-diol | HEXAMETHYLENE GLYCOL [MI] | InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H | EINECS 211-07

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488181643

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181643

Canonical Smiles

C(CCCO)CCO

IUPAC Name

hexane-1,6-diol

InChIKey

XXMIOPMDWAUFGU-UHFFFAOYSA-N

INCHI

1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

Isomeric SMILES

C(CCCO)CCO

WGK Germany

1

RTECS

MO2100000

Molecular Weight

118.17

Beilstein

1633461

Reaxy-Rn

1633461

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1633461&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: Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
• External Descriptors: primary alcohol - diol

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: Soluble in water.
• Sensitivity: Hygroscopic.
• Refractive Index: 1.4579
• Flash Point(°F): 215.06℉
• Flash Point(°C): 101.7℃
• Boil Point(°C): 208°C
• Melt Point(°C): 42.8°C
• Molecular Weight: 118.170 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 118.099 Da
• Monoisotopic Mass: 118.099 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 31.500
• 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?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 629-11-8, the molecular formula is C6H14O2, and the molecular weight is 118.17 g/mol. InChIKey XXMIOPMDWAUFGU-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.