AromaDb: A Database of Plant's Aroma Molecules

3,7-Dimethylocta-1,6-dien-3-yl formate Details

: IUPAC Name
Linalylformate
:Chemical Class
Ester
:CAS Registry Number
:Description

:Fragrance Type
bergamot-like aroma

Physical and Chemical properties

PUBCHEM ID61040
Molecular Weight (mg/mol)182.265
Molecular FormulaC11H18O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC NameLinalylformate
Canonical SMILESC=C[C@](C)(CC/C=C(C)/C)OC=O
PUBCHEM IUPAC INCHIKEYJZOCDHMHLGUPFI-LLVKDONJSA-N
Solubility Level3
Vapour Pressure-0.651

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA28.24
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP983.035
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD503.11874
Ocular IrritancyMild
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 3,7-Dimethylocta-1,6-dien-3-yl formate

Compound Image


2D Structure

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