3,6-dimethylhept-1-yn-3-ol (CED0223439)

Record Information

Version

1.0

Creation Date

2026-08-25 13:48:02 UTC

Update Date

2026-08-25 13:48:02 UTC

SynCED ID

CED0223439

Secondary Accession Numbers

CHEM265595

Identification

Common Name

3,6-dimethylhept-1-yn-3-ol

Class

Small Molecule

Description

3,6-dimethylhept-1-yn-3-ol belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. It has the chemical formula C9H16O and an average molecular weight of 140.22 g/mol. This substance is further classified under the superclass of organic oxygen compounds.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₆O

Average Molecular Mass

140.220 g/mol

Monoisotopic Mass

140.120 g/mol

CAS Registry Number

19549-98-5

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H16O/c1-5-9(4,10)7-6-8(2)3/h1,8,10H,6-7H2,2-4H3

InChI Key

COWFALGRNJAHKW-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
2331.0 Log mg/kg [1300:4100]	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
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	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
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	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

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	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.184 Low confidence Statistical Significance 0.4541 Supporting Reference Compounds 47 E-value 3535.52
Click to view 3D structure	Ecdysone receptor	P34021	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.163 Applicability Domain 0.194 Low confidence Statistical Significance 0.0055 Supporting Reference Compounds 2 E-value 42.5057
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.184 Low confidence Statistical Significance 0.3647 Supporting Reference Compounds 35 E-value 2839.08
Click to view 3D structure	Glutamyl endopeptidase	P0C1U8	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.161 Low confidence Statistical Significance 0.1276 Supporting Reference Compounds 1 E-value 993.512
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.184 Low confidence Statistical Significance 0.8734 Supporting Reference Compounds 173 E-value 6799.43
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.159 Low confidence Statistical Significance 0.0114 Supporting Reference Compounds 1 E-value 88.9817
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.162 Low confidence Statistical Significance 0.249 Supporting Reference Compounds 22 E-value 1938.6
Click to view 3D structure	Aspartyl aminopeptidase	Q9ULA0	Humans	Predicted (SEA)	Prediction Confidence Score 0.156 Applicability Domain 0.2 Low confidence Statistical Significance 0.0826 Supporting Reference Compounds 6 E-value 643.268
Click to view 3D structure	G-protein coupled receptor 183	D4A7K7	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.159 Low confidence Statistical Significance 0.0069 Supporting Reference Compounds 2 E-value 53.4046
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.155 Applicability Domain 0.167 Low confidence Statistical Significance 0.9166 Supporting Reference Compounds 167 E-value 7135.35
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.167 Low confidence Statistical Significance 0.8901 Supporting Reference Compounds 129 E-value 6929.2
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.163 Low confidence Statistical Significance 0.986 Supporting Reference Compounds 451 E-value 7675.62
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.162 Low confidence Statistical Significance 0.1172 Supporting Reference Compounds 15 E-value 912.393
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.162 Low confidence Statistical Significance 0.067 Supporting Reference Compounds 14 E-value 521.901
Click to view 3D structure	Leucine aminopeptidase	Q29571	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 2.50e-04 Supporting Reference Compounds 1 E-value 1.94623
Click to view 3D structure	Hydrolase, alpha/beta hydrolase fold family	O69638	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.186 Low confidence Statistical Significance 0.0265 Supporting Reference Compounds 1 E-value 206.534
Click to view 3D structure	PH domain leucine-rich repeat-containing protein phosphatase 1	O60346	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.196 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 2 E-value 12.7673
Click to view 3D structure	Oxysterol-binding protein 1	P22059	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.224 Low confidence Statistical Significance 0.0048 Supporting Reference Compounds 9 E-value 37.2898
Click to view 3D structure	Oxysterol-binding protein 2	Q969R2	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.224 Low confidence Statistical Significance 0.0046 Supporting Reference Compounds 7 E-value 35.9663
Click to view 3D structure	Aminopeptidase N	P15145	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.194 Low confidence Statistical Significance 0.2224 Supporting Reference Compounds 40 E-value 1731.52
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.171 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 1 E-value 26.858
Click to view 3D structure	Aminopeptidase N	P15144	Humans	Predicted (SEA)	Prediction Confidence Score 0.168 Applicability Domain 0.194 Low confidence Statistical Significance 0.3013 Supporting Reference Compounds 42 E-value 2345.44
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.167 Applicability Domain 0.167 Low confidence Statistical Significance 0.026 Supporting Reference Compounds 1 E-value 202.252
Click to view 3D structure	Alpha-crystallin B chain	P02511	Humans	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.172 Low confidence Statistical Significance 0.0033 Supporting Reference Compounds 3 E-value 25.6124
Click to view 3D structure	Alpha-crystallin A chain	P02489	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.164 Low confidence Statistical Significance 0.0025 Supporting Reference Compounds 1 E-value 19.3066