ContaminantDB: Glycols, C5-6, 1,6-hexanediol manuf., distn. lights

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:23:14 UTC

Update Date

2016-11-09 01:14:12 UTC

Accession Number

CHEM010500

Identification

Common Name

Glycols, C5-6, 1,6-hexanediol manuf., distn. lights

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,6-Dihydroxyhexane	ChEBI
1,6-Hexanediol	ChEBI
6-Hydroxy-1-hexanol	ChEBI
alpha,Omega-hexanediol	ChEBI
Hexamethylene glycol	ChEBI
Hexamethylenediol	ChEBI
a,Omega-hexanediol	Generator
Α,omega-hexanediol	Generator
Hexamethyleneglycol	MeSH

Chemical Formula

C₆H₁₄O₂

Average Molecular Mass

118.174 g/mol

Monoisotopic Mass

118.099 g/mol

CAS Registry Number

163961-26-0

IUPAC Name

hexane-1,6-diol

Traditional Name

1,6-hexanediol

SMILES

OCCCCCCO

InChI Identifier

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

InChI Key

XXMIOPMDWAUFGU-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:43078 )
diol (CHEBI:43078 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	84.4 g/L	ALOGPS
logP	0.59	ALOGPS
logP	0.26	ChemAxon
logS	-0.15	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	33.27 m³·mol⁻¹	ChemAxon
Polarizability	14.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9000000000-8a0b0be0f4cae16c83b3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-000x-9000000000-2e6663efe3969a9014d8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05ql-9100000000-9ca31662eb16c4ce813d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0gb9-2900000000-ec193d11914ff2201c59	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyi-6900000000-9bbdce5bbc43fd41a6f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aou-9000000000-5b66fe9c5138cdb13d51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-3900000000-63d17623023e93388b23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9800000000-06a465cc81e321928222	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ke-9000000000-f7c6776412bcd8051fc2	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB02210

HMDB ID

HMDB0164618

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

1,6-Hexanediol

Chemspider ID

Not Available

ChEBI ID

43078

PubChem Compound ID

12374

Kegg Compound ID

Not Available

YMDB ID

YMDB01709

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14904077

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21805184

Glycols, C5-6, 1,6-hexanediol manuf., distn. lights (CHEM010500)

Structure for CHEM010500: Glycols, C5-6, 1,6-hexanediol manuf., distn. lights