1-Octadecanamine, N-octadecyl- (CED0081643)

Record Information

Version

1.0

Creation Date

2026-04-03 09:29:52 UTC

Update Date

2026-08-22 12:00:25 UTC

Accession Number

CHEM063243

Identification

Common Name

1-Octadecanamine, N-octadecyl-

Class

Small Molecule

Description

1-Octadecanamine, N-octadecyl- belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. With an average molecular weight of 522.00 g/mol, 1-Octadecanamine, N-octadecyl- is a heavy molecule. This organic nitrogen compound has the chemical formula C36H75N1. It has been identified in or released from two recorded sources, which include electric switches used in electrical and electronic equipment, as well as the preparation of vinegar within food, food processing, and cookware.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₆H₇₅N₁

Average Molecular Mass

522.003 g/mol

Monoisotopic Mass

521.590 g/mol

CAS Registry Number

112-99-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H75N/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3

InChI Key

HKUFIYBZNQSHQS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylamines

Alternative Parents

Substituents

Secondary aliphatic amine
Organopnictogen compound
Hydrocarbon derivative
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

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
3872.0	Log mg/kg	[2200:6900]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	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	All-trans-retinol dehydrogenase [NAD(+)] ADH7	P40394	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	0.155698
Click to view 3D structure	Farnesyl diphosphate synthase	Q197X6	Toxoplasma gondii	Predicted (SEA)	0.700643
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	34.5651
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	64.0699
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	46.0089
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	29.1935
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	11.366
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	58.9319
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	1.86838
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	49.5121
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	69.8307
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	66.9503
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	90.3051
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	2.95827
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	58.4648
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	58.9319
Click to view 3D structure	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	0.389246
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	174.927
Click to view 3D structure	Peroxisomal N(1)-acetyl-spermine/spermidine oxidase	Q8C0L6	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	4.51525
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	7.94062
Click to view 3D structure	Deoxyhypusine synthase	Q6AY53	Rattus norvegicus	Predicted (SEA)	0.467095
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	339.89
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	151.027