AromaDb: A Database of Plant's Aroma Molecules

Butyl ethyl carbinol Details

: IUPAC Name
3-Heptanol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID11520
Molecular Weight (mg/mol)116.205
Molecular FormulaC7H16O
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
IUPAC Name3-Heptanol
Canonical SMILESCCCC[C@H](O)CC
PUBCHEM IUPAC INCHIKEYRZKSECIXORKHQS-SSDOTTSWSA-N
Solubility Level4
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA43.37
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.328
EXT CYP2D6#Prediction0

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 LD502.25483
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Butyl ethyl carbinol

Compound Image


2D Structure

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