(±)-1,5-Hexanediol (CED0023872)

Record Information

Version

1.0

Creation Date

2016-05-25 23:02:24 UTC

Update Date

2026-08-23 07:28:42 UTC

Accession Number

CHEM026525

Identification

Common Name

(±)-1,5-Hexanediol

Class

Small Molecule

Description

(±)-1,5-Hexanediol is an organic compound with the formula C6H14O2 and an average molecular weight of 118.17 g/mol. (±)-1,5-Hexanediol belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. This substance is categorized within the superclass of lipids and lipid-like molecules. The compound is found in or released from four recorded sources. These include food, food processing and cookware, specifically fermentation processes for beer, as well as electrical and electronic equipment, including magnets, antennas, and television systems.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₄O₂

Average Molecular Mass

118.174 g/mol

Monoisotopic Mass

118.099 g/mol

CAS Registry Number

928-40-5

IUPAC Name

hexane-1,5-diol

Traditional Name

2,6-dihydroxyhexane

SMILES

CC(O)CCCCO

InChI Identifier

InChI=1S/C6H14O2/c1-6(8)4-2-3-5-7/h6-8H,2-5H2,1H3

InChI Key

UNVGBIALRHLALK-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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	159 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.23	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Acidic)	16.84	ChemAxon
pKa (Strongest Basic)	-1.5	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	4	ChemAxon
Refractivity	33.08 m³·mol⁻¹	ChemAxon
Polarizability	14.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	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	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-052b-9000000000-3112a49c5ee142c47f0d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00di-9810000000-80d9794e0a80111295b1	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-4900000000-f7e5c3dd9b7b2c5cf789	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-9600000000-bb07af3d408968f80f9f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a5c-9000000000-0141af2e31459d6b7c23	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-6900000000-eaf39c8c9a15ef082363	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9400000000-263ad2133a6895135cc5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4m-9000000000-bc06f51c7d7af490f694	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-7900000000-eef3c67b12a35adb6dee	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-9100000000-9df24a889144bca8cf67	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-cf58a452d5a7189acbc1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0kur-9300000000-188d3514c6a498cebb30	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-9000000000-84a4ad07faef98dcba03	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-5eca70d10a208b76da55	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
7297.0	Log mg/kg	[4100:13000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
506	Antennas	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
604	Pest Attractants	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
638	Decorating Textiles	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
659	Transfer Printing	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	4.43741
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	9.6533
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	13.4679
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	39.3139
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	145.812
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	11.8331
Click to view 3D structure	Glucosylceramidase	Q2KHZ8	Bos taurus	Predicted (SEA)	4.35956
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	49.9792
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	13.3901
Click to view 3D structure	Arginase	Q8I384	Plasmodium falciparum	Predicted (SEA)	17.7496
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7714.86
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	3945.87
Click to view 3D structure	GIM-1 protein	Q704V1	Pseudomonas aeruginosa	Predicted (SEA)	454.873
Click to view 3D structure	NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	Q8HXG6	Bos taurus	Predicted (SEA)	79.2505
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	70.3757
Click to view 3D structure	Glutamine synthetase	P0A9C5	Escherichia coli K-12	Predicted (SEA)	35.3435
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	29.7384
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	7725.83
Click to view 3D structure	Palmitoyltransferase ZDHHC7	Q9NXF8	Humans	Predicted (SEA)	89.6045
Click to view 3D structure	Beta-galactosidase	Q58D55	Bos taurus	Predicted (SEA)	113.971
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	3150.71
Click to view 3D structure	Beta-1 adrenergic receptor	B0FL73	Cavia porcellus	Predicted (SEA)	2421.97
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	7621.52
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	1968.65
Click to view 3D structure	Group VII phospholipase A2	Q6UB75	Sus scrofa	Predicted (SEA)	251.375