dimethyl octyndiol (CED0000498)

Record Information

Version

1.0

Creation Date

2016-06-03 09:46:11 UTC

Update Date

2026-08-18 02:35:38 UTC

Accession Number

CHEM042523

Identification

Common Name

dimethyl octyndiol

Class

Small Molecule

Description

Dimethyl octyndiol is an organic compound with the chemical formula C10H18O2 and an average molecular weight of 170.25 g/mol. It is classified as an organic oxygen compound. Specifically, dimethyl octyndiol belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is associated with seven recorded sources across various sectors. In the realm of electrical and electronic equipment, it is found in or released from electrodes, hybrid capacitors, and conductive bodies characterized by their conductive materials. It is also utilized in household cleaning and consumer products, appearing in soap detergents, bleaching agents, and perfumes within detergents and soaps. Additionally, the compound is linked to food, cookware, and food processing, specifically within fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O₂

Average Molecular Mass

170.252 g/mol

Monoisotopic Mass

170.131 g/mol

CAS Registry Number

78-66-0

IUPAC Name

3,6-dimethyloct-4-yne-3,6-diol

Traditional Name

3,6-dimethyloct-4-yne-3,6-diol

SMILES

CCC(C)(O)C#CC(C)(O)CC

InChI Identifier

InChI=1S/C10H18O2/c1-5-9(3,11)7-8-10(4,12)6-2/h11-12H,5-6H2,1-4H3

InChI Key

NUYADIDKTLPDGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ynones

Alternative Parents

Substituents

Ynone
Tertiary alcohol
Hydrocarbon derivative
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	0.37 g/L	ALOGPS
logP	1.17	ALOGPS
logP	1.7	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	13.17	ChemAxon
pKa (Strongest Basic)	-3.5	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	50.28 m³·mol⁻¹	ChemAxon
Polarizability	20.08 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00di-0900000000-d4686cad7c760fb5b45e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ds-9300000000-7fc5b11f1b5045657b3e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-9bc986ac880b17556849	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-1900000000-ebb38c50ad33e0043632	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-3900000000-54809dfabdac69b247ab	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01bi-9500000000-a7e790804427084785f9	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
1323.0	Log mg/kg	[740:2400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
490		Personal care & cosmetics	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
631	Anthraquinone Dyes	Textiles, leather & furnishings	Not Available
633	Azo Dyes	Textiles, leather & furnishings	Not Available
638	Decorating Textiles	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	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	314.199
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	77.7714
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	169.478
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	2698.41
Click to view 3D structure	Histamine oxidase	Q59118	Arthrobacter globiformis	Predicted (SEA)	53.8717
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	88.0475
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	7670.87
Click to view 3D structure	RAC-beta serine/threonine-protein kinase	P31751	Humans	Predicted (SEA)	7593.8
Click to view 3D structure	Gasdermin-D	P57764	Humans	Predicted (SEA)	4.20386
Click to view 3D structure	Gasdermin-D	Q9D8T2	Mus musculus	Predicted (SEA)	4.20386
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	1556.83
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	95.8324
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	77.6935
Click to view 3D structure	Carbamate kinase	O97438	Giardia intestinalis	Predicted (SEA)	4.98235
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 2	P11507	Rattus norvegicus	Predicted (SEA)	118.409
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	3789.0
Click to view 3D structure	Rho-associated protein kinase 1	Q13464	Humans	Predicted (SEA)	7667.06
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	7084.05
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	7705.52
Click to view 3D structure	Cyclin-dependent kinase 5	Q00535	Humans	Predicted (SEA)	7670.02
Click to view 3D structure	RAC-gamma serine/threonine-protein kinase	Q9Y243	Humans	Predicted (SEA)	7684.03
Click to view 3D structure	Ribosomal protein S6 kinase alpha-1	Q15418	Humans	Predicted (SEA)	7498.28
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	129.152
Click to view 3D structure	Cyclin-dependent kinase 1	P06493	Humans	Predicted (SEA)	7686.91
Click to view 3D structure	Mitogen-activated protein kinase kinase kinase 14	Q99558	Humans	Predicted (SEA)	5821.49