Octalynol (CED0090922)

Record Information

Version

1.0

Creation Date

2016-06-03 12:45:54 UTC

Update Date

2026-08-24 13:43:46 UTC

SynCED ID

CED0090922

Secondary Accession Numbers

CHEM045016

Identification

Common Name

Octalynol

Class

Small Molecule

Description

Octalynol is an organic compound with the chemical formula C8H12O2 and an average molecular weight of 140.18 g/mol. Octalynol belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This substance is classified within the superclass of lipids and lipid-like molecules. It has been identified in or released from one recorded source: electrical and electronic equipment, specifically discharge lamps.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Octyn-1-Oic acid	ChEBI
2-Octyn-1-Oate	Generator
2-Octynoate	Generator

Chemical Formula

C₈H₁₂O₂

Average Molecular Mass

140.182 g/mol

Monoisotopic Mass

140.084 g/mol

CAS Registry Number

5663-96-7

IUPAC Name

oct-2-ynoic acid

Traditional Name

2-octynoic acid

SMILES

CCCCCC#CC(O)=O

InChI Identifier

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

InChI Key

BQDKCWCMDBMLEH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

monounsaturated fatty acid (CHEBI:60295 )
acetylenic fatty acid (CHEBI:60295 )
Unsaturated fatty acids (LMFA01030577 )

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

xenobiotic (PMC4211937 , PMC4182310 )?

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	0.2 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.8	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	39.69 m³·mol⁻¹	ChemAxon
Polarizability	16.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-002f-9100000000-d590ebc1c49e85d27f16	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 GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0900000000-ee7da553208737484357	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dm-9600000000-8bd3482bdd831c777872	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f76-9000000000-360c0ef34acc401f056b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-2609b2bd846c9ef153ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-007a-3900000000-bcf8dc4058f5f067586d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00r7-9100000000-e0afcb3af60ae7b6f958	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00r5-9200000000-e2af993452eb89b5949d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-740fcb2b2cd61bedefbb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-7fd434d4b6b87145aa97	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dr-1900000000-281ccaa28104a92ea257	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fe4-6900000000-e531fa55936a38788732	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9000000000-2957222f9842046ae9d0	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2231.0 Log mg/kg [1300:4000]	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
cholestasis	Associated With?	Not Available	Impairment of the bile flow caused by obstruction within the liver, or outside the liver in the bile duct system.	PMC12967466
Portal inflammation	Associated With?	Not Available	Not Available	PMC3058242

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000155	Detergents?Detergents are synthetic surfactants used in various cleaning applications, designed to break down and remove dirt, grease, and stains from surfaces and fabrics.	Household cleaning & consumer products	PMC3134112
CEDs000216	Lipstick?Lipstick is a cosmetic product used for enhancing the appearance of the lips, typically composed of pigments, oils, waxes, and emollients.	Personal care & cosmetics	PMC3058242
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	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
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
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
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	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	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
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	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
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	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
CEDs02845	Cosmetics	Personal care & cosmetics	PMC4182310 , PMC9105933
CEDs02855	Cosmetic Product	Personal care & cosmetics	PMC3169354
CEDs02858	Lipsticks	Personal care & cosmetics	PMC3134112 , PMC9105933
CEDs02860	Perfumes	Personal care & cosmetics	PMC3134112 , PMC3058242
CEDs03170	Soaps	Household cleaning & consumer products	PMC3134112

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	DNA topoisomerase type IB small subunit	Q95Z89	Leishmania major	Predicted (SEA)	Prediction Confidence Score 0.514 Applicability Domain 0.955 Statistical Significance 2.00e-05 Supporting Reference Compounds 2 E-value 0.155698
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.407 Statistical Significance 0.0024 Supporting Reference Compounds 197 E-value 18.7617
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.378 Applicability Domain 0.407 Statistical Significance 0.0036 Supporting Reference Compounds 127 E-value 28.1036
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.365 Applicability Domain 0.407 Statistical Significance 0.003 Supporting Reference Compounds 89 E-value 23.6662
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.357 Applicability Domain 0.567 Statistical Significance 9.00e-05 Supporting Reference Compounds 4 E-value 0.700643
Click to view 3D structure	DNA topoisomerase I	E9BRC0	Leishmania donovani (strain BPK282A1)	Predicted (SEA)	Prediction Confidence Score 0.354 Applicability Domain 0.955 Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.351 Applicability Domain 0.407 Statistical Significance 0.0013 Supporting Reference Compounds 21 E-value 10.1204
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.339 Applicability Domain 0.407 Statistical Significance 0.008 Supporting Reference Compounds 192 E-value 62.3572
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.407 Statistical Significance 7.20e-04 Supporting Reference Compounds 15 E-value 5.60514
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.407 Statistical Significance 0.0127 Supporting Reference Compounds 149 E-value 98.7128
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 0.303 Applicability Domain 0.303 Statistical Significance 4.90e-04 Supporting Reference Compounds 1 E-value 3.81461
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.333 Statistical Significance 0.0151 Supporting Reference Compounds 106 E-value 117.241
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.344 Statistical Significance 9.00e-05 Supporting Reference Compounds 3 E-value 0.700643
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.407 Statistical Significance 0.0013 Supporting Reference Compounds 19 E-value 10.1982
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.313 Statistical Significance 9.60e-04 Supporting Reference Compounds 40 E-value 7.47353
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.313 Statistical Significance 4.00e-04 Supporting Reference Compounds 2 E-value 3.11397
Click to view 3D structure	UDP-3-O-acyl-N-acetylglucosamine deacetylase	O67648	Aquifex aeolicus (strain VF5)	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.289 Low confidence Statistical Significance 0.0057 Supporting Reference Compounds 1 E-value 44.6855
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.313 Statistical Significance 0.0038 Supporting Reference Compounds 55 E-value 29.5049
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.407 Statistical Significance 0.011 Supporting Reference Compounds 56 E-value 85.8677
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.314 Statistical Significance 2.80e-04 Supporting Reference Compounds 2 E-value 2.17978
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.285 Applicability Domain 0.313 Statistical Significance 5.80e-04 Supporting Reference Compounds 20 E-value 4.51525
Click to view 3D structure	Palmitoyltransferase ZDHHC2	Q9UIJ5	Humans	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.344 Statistical Significance 2.50e-04 Supporting Reference Compounds 3 E-value 1.94623
Click to view 3D structure	Enoyl-[acyl-carrier-protein] reductase [NADH]	P9WGR1	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.955 Statistical Significance 1.00e-04 Supporting Reference Compounds 9 E-value 0.778492
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.278 Low confidence Statistical Significance 4.00e-04 Supporting Reference Compounds 2 E-value 3.11397
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.273 Applicability Domain 0.294 Low confidence Statistical Significance 0.0111 Supporting Reference Compounds 83 E-value 86.3348