1,2-Hexanediol (CED0013270)

Record Information

Version

1.0

Creation Date

2016-05-19 04:33:06 UTC

Update Date

2026-05-14 19:40:50 UTC

SynCED ID

CED0013270

Secondary Accession Numbers

CHEM014613

Identification

Common Name

1,2-Hexanediol

Class

Small Molecule

Description

1,2-Hexanediol (C6H14O2) is an organic compound with an average molecular weight of 118.17 g/mol. 1,2-Hexanediol belongs to the fatty alcohols, a subclass of fatty acyls within the organic compounds. In industrial applications, this substance is utilized as a solvent, a fragrance, and as a softener and conditioner. The compound is present in polyethylene terephthalate plastics. It has been identified in two recorded sources: drinking water and water supply, as well as food, food processing and cookware via food contact materials. Recorded exposure routes for 1,2-Hexanediol include inhalation, oral ingestion, and touch.

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

6920-22-5

IUPAC Name

(2S)-hexane-1,2-diol

Traditional Name

(2S)-hexane-1,2-diol

SMILES

[H][C@@](O)(CO)CCCC

InChI Identifier

InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3/t6-/m0/s1

InChI Key

FHKSXSQHXQEMOK-LURJTMIESA-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
1,2-diol
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	178 g/L	ALOGPS
logP	0.41	ALOGPS
logP	0.62	ChemAxon
logS	0.18	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-2.9	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	32.7 m³·mol⁻¹	ChemAxon
Polarizability	14.05 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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-1900000000-36841e8f01dfaf5f3fdf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-100r-7900000000-2992f7ae5aeb4fa3eaf1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-327121c4413a22817daa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-6577d9059556beb5034c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014s-9400000000-5c19569d07ff5ec4459c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-bcaea7f3cb46943d00bb	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
3316.0 Log mg/kg [1900:5900]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Glucosylceramidase	Q2KHZ8	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.343 Statistical Significance 2.10e-04 Supporting Reference Compounds 4 E-value 1.63483
Click to view 3D structure	Lysosomal alpha-glucosidase	P10253	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.289 Low confidence Statistical Significance 6.50e-04 Supporting Reference Compounds 21 E-value 5.0602
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.25 Applicability Domain 0.25 Low confidence Statistical Significance 4.30e-04 Supporting Reference Compounds 1 E-value 3.34752
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.3 Statistical Significance 0.0517 Supporting Reference Compounds 89 E-value 402.247
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0073 Supporting Reference Compounds 1 E-value 56.8299
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.259 Low confidence Statistical Significance 0.0057 Supporting Reference Compounds 21 E-value 44.5298
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.259 Low confidence Statistical Significance 0.1007 Supporting Reference Compounds 127 E-value 783.63
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q9HCG7	Humans	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.25 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 21 E-value 8.17417
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.25 Low confidence Statistical Significance 0.0309 Supporting Reference Compounds 83 E-value 240.632
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.259 Low confidence Statistical Significance 0.0777 Supporting Reference Compounds 197 E-value 605.122
Click to view 3D structure	Lysosomal acid glucosylceramidase	P04062	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.289 Low confidence Statistical Significance 0.0019 Supporting Reference Compounds 35 E-value 14.8692
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.24 Low confidence Statistical Significance 5.00e-04 Supporting Reference Compounds 1 E-value 3.89246
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.379 Statistical Significance 0.0224 Supporting Reference Compounds 49 E-value 174.694
Click to view 3D structure	Sucrase-isomaltase, intestinal	P23739	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 1.00e-03 Supporting Reference Compounds 25 E-value 7.78492
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.259 Low confidence Statistical Significance 0.1814 Supporting Reference Compounds 192 E-value 1411.95
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.258 Low confidence Statistical Significance 0.0017 Supporting Reference Compounds 14 E-value 13.6236
Click to view 3D structure	Lysosomal alpha-glucosidase	P70699	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.25 Low confidence Statistical Significance 7.40e-04 Supporting Reference Compounds 7 E-value 5.76084
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.259 Low confidence Statistical Significance 0.0051 Supporting Reference Compounds 15 E-value 39.7031
Click to view 3D structure	Sucrase-isomaltase	B5THE3	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 8.60e-04 Supporting Reference Compounds 7 E-value 6.69503
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.25 Low confidence Statistical Significance 0.1692 Supporting Reference Compounds 106 E-value 1317.36
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.25 Low confidence Statistical Significance 0.2163 Supporting Reference Compounds 175 E-value 1683.65
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)	Prediction Confidence Score 0.3 Applicability Domain 0.3 Statistical Significance 5.20e-04 Supporting Reference Compounds 1 E-value 4.04816
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.276 Low confidence Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Lysosomal alpha-glucosidase	Q6P7A9	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.343 Statistical Significance 5.60e-04 Supporting Reference Compounds 21 E-value 4.35956
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.256 Low confidence Statistical Significance 1.70e-04 Supporting Reference Compounds 1 E-value 1.32344