AromaDb: A Database of Plant's Aroma Molecules

Heptadecane Details

: IUPAC Name
heptadecane
:Chemical Class
:CAS Registry Number
629-78-7
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12398
Molecular Weight (mg/mol)240.468
Molecular FormulaC17H36
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count14
IUPAC Nameheptadecane
Canonical SMILESCCCCCCCCCCCCCCCCC
PUBCHEM IUPAC INCHIKEYNDJKXXJCMXVBJW-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-3.755

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP988.126
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5012.2968 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 629-78-7 Heptadecane

Compound Image


2D Structure

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(External database - ChemAxon)