1-Pentyne (CED0013857)

Record Information

Version

1.0

Creation Date

2026-04-04 08:17:35 UTC

Update Date

2026-08-23 01:26:22 UTC

Accession Number

CHEM073000

Identification

Common Name

1-Pentyne

Class

Small Molecule

Description

1-Pentyne is an organic compound with the chemical formula C5H8 and an average molecular weight of 68.12 g/mol. 1-Pentyne belongs to the acetylides, a superclass within the organic compounds. This substance is found in or released from 15 recorded sources across several categories. Within electrical and electronic equipment, it is associated with antennas, auxiliary devices, discharge lamps, electric switches, emergency protective devices, and four additional sources. It is also present in household cleaning and consumer products, specifically in bleaching agents, cigar cigarettes, soap detergents, and perfumes within detergents and soaps. Furthermore, 1-pentyne is linked to food, food processing, and cookware, where it occurs in processing meats and fermentation processes for beer.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₅H₈

Average Molecular Mass

68.119 g/mol

Monoisotopic Mass

68.063 g/mol

CAS Registry Number

627-19-0

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCC#C

InChI Identifier

InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3

InChI Key

IBXNCJKFFQIKKY-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

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
814.0	Log mg/kg	[460:1400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
514	Discharge Lamps	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	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
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
581	Paper Making Machines	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
602	Molluscicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	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	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	1.94623
Click to view 3D structure	4-hydroxy-3-methylbut-2-enyl diphosphate reductase	O67625	Aquifex aeolicus (strain VF5)	Predicted (SEA)	0.934191
Click to view 3D structure	3-ketoacyl-CoA synthase 20	Q9FG87	Arabidopsis thaliana	Predicted (SEA)	2.17978
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	19.0731
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	5807.63
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	5679.02
Click to view 3D structure	Amine oxidase [flavin-containing] B	P19643	Rattus norvegicus	Predicted (SEA)	4233.67
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21396	Rattus norvegicus	Predicted (SEA)	4451.42
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7164.78
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	82.6759
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	7713.07
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	7700.69
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	6876.97
Click to view 3D structure	Solute carrier family 22 member 2	Q9R0W2	Rattus norvegicus	Predicted (SEA)	329.458
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	7072.99
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	6994.21
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	2169.27
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7686.83
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	7667.99
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	7551.45
Click to view 3D structure	Butyrylcholinesterase	Q9N1N9	Equus caballus	Predicted (SEA)	5500.59
Click to view 3D structure	Palmitoyltransferase ZDHHC20	Q5W0Z9	Humans	Predicted (SEA)	117.241
Click to view 3D structure	Non-lysosomal glucosylceramidase	Q69ZF3	Mus musculus	Predicted (SEA)	104.707
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	60.8781
Click to view 3D structure	Sigma intracellular receptor 2	Q8VD00	Mus musculus	Predicted (SEA)	579.899