2,3-dimethylhexan-2-ol (CED0213448)

Record Information

Version

1.0

Creation Date

2026-08-24 18:03:18 UTC

Update Date

2026-08-24 18:03:18 UTC

SynCED ID

CED0213448

Secondary Accession Numbers

CHEM252957

Identification

Common Name

2,3-dimethylhexan-2-ol

Class

Small Molecule

Description

2,3-dimethylhexan-2-ol is an organic compound with the formula C8H18O and an average molecular weight of 130.23 g/mol. 2,3-dimethylhexan-2-ol belongs to the alcohols and polyols, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from one recorded source: Electrical & Electronic Equipment (Radio Transmission Systems).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈H₁₈O

Average Molecular Mass

130.230 g/mol

Monoisotopic Mass

130.136 g/mol

CAS Registry Number

1955-03-9

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C8H18O/c1-5-6-7(2)8(3,4)9/h7,9H,5-6H2,1-4H3

InChI Key

BFKOEFFCVFMWPF-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2515.0 Log mg/kg [1400:4500]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	Not Available
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	Not Available
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	Not Available
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	Not Available

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	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.225 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 1 E-value 19.3066
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.219 Low confidence Statistical Significance 0.0132 Supporting Reference Compounds 22 E-value 102.917
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.219 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 14 E-value 27.0915
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	Prediction Confidence Score 0.21 Applicability Domain 0.219 Low confidence Statistical Significance 0.0053 Supporting Reference Compounds 15 E-value 40.9487
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.222 Low confidence Statistical Significance 0.101 Supporting Reference Compounds 55 E-value 786.277
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.222 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 6 E-value 27.4029
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.222 Low confidence Statistical Significance 0.0539 Supporting Reference Compounds 20 E-value 419.919
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 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 1 E-value 56.285
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.238 Low confidence Statistical Significance 0.6566 Supporting Reference Compounds 129 E-value 5111.97
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.175 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 1 E-value 37.2119
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.188 Low confidence Statistical Significance 0.0072 Supporting Reference Compounds 2 E-value 55.8957
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.174 Low confidence Statistical Significance 0.0041 Supporting Reference Compounds 1 E-value 31.9182
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.188 Low confidence Statistical Significance 0.2188 Supporting Reference Compounds 40 E-value 1703.34
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.188 Low confidence Statistical Significance 0.7529 Supporting Reference Compounds 106 E-value 5861.03
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.238 Low confidence Statistical Significance 0.7694 Supporting Reference Compounds 173 E-value 5989.56
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.219 Low confidence Statistical Significance 0.6986 Supporting Reference Compounds 89 E-value 5438.78
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.17 Applicability Domain 0.188 Low confidence Statistical Significance 0.0082 Supporting Reference Compounds 4 E-value 64.0699
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	Prediction Confidence Score 0.169 Applicability Domain 0.188 Low confidence Statistical Significance 0.0933 Supporting Reference Compounds 10 E-value 726.489
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.22 Low confidence Statistical Significance 0.57 Supporting Reference Compounds 55 E-value 4437.64
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.22 Low confidence Statistical Significance 0.269 Supporting Reference Compounds 23 E-value 2094.3
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.166 Applicability Domain 0.184 Low confidence Statistical Significance 0.1078 Supporting Reference Compounds 15 E-value 839.059
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.172 Low confidence Statistical Significance 0.7907 Supporting Reference Compounds 127 E-value 6155.38
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.167 Low confidence Statistical Significance 0.0095 Supporting Reference Compounds 2 E-value 74.1125
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.172 Low confidence Statistical Significance 0.746 Supporting Reference Compounds 197 E-value 5807.4
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.238 Low confidence Statistical Significance 0.8494 Supporting Reference Compounds 141 E-value 6612.82