AromaDb: A Database of Plant's Aroma Molecules

Benzylcarbinyl formate Details

: IUPAC Name
Phenethylformate
:Chemical Class
:CAS Registry Number
104-62-1
:Description

:Fragrance Type
herbaceous,rose

Physical and Chemical properties

PUBCHEM ID7711
Molecular Weight (mg/mol)150.179
Molecular FormulaC9H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
IUPAC NamePhenethylformate
Canonical SMILESO=COCCc1ccccc1
PUBCHEM IUPAC INCHIKEYIKDIJXDZEYHZSD-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP981.847
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD504.00547
Ocular IrritancyMild
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 104-62-1
2 104-62-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 104-62-1 Benzylcarbinyl formate

Compound Image


2D Structure

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