AromaDb: A Database of Plant's Aroma Molecules

1-Octadecanol Details

: IUPAC Name
octadecan-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type
faint, mild soapy odor

Physical and Chemical properties

PUBCHEM ID 8221
Molecular Weight (g/mol) 270.5
Molecular Formula C18H38O
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 1
Rotatable Bond Count 16
IUPAC Name octadecan-1-ol
Canonical SMILES CCCCCCCCCCCCCCCCCCO
PUBCHEM IUPAC INCHIKEY GLDOVTGHNKAZLK-UHFFFAOYSA-N
Solubility Level 2
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA 8.4
CACTVS TPSA 20.2 Ų
BBB Level 4
Absorption Level 3
EXT PPB#Prediction TRUE
AlogP98 7.357
EXT CYP2D6#Prediction TRUE

Toxicological Information

Mouse Female FDA Non-Carcinogen
Mouse Male FDA Non-Carcinogen
Rat Female FDA Single-Carcinogen
Rat Male FDA Non-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity Non-Toxic
Rat Oral LD50 8.93225 g/kg_body_weight
Ocular Irritancy None
Hepatotoxic#Prediction FALSE
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction Degradable

Hazard(s) Identification

Physical hazards not classified
Health hazards Mild
Environmental hazards not classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteractionInteraction Actions PubMed Id
1
2
3
4
5
6
7
8
9
10
11
Serial No. Activity Name DetailsReferences (PubMed)Other details EPA (U.S) Clinical Trials (U.S. NIH)

Compound Image


2D Structure

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