AromaDb: A Database of Plant's Aroma Molecules

Cis-Pinenehydrate Details

: IUPAC Name
(1S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol
:Chemical Class
:CAS Registry Number
35408-04-9
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID1268143
Molecular Weight (mg/mol)154.249
Molecular FormulaC10H18O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name(1S,4R,5R)-4,6,6-trimethylbicyclo[3.1.1]heptan-4-ol
Canonical SMILESCC1(C)C2CCC(C)(O)C1C2
PUBCHEM IUPAC INCHIKEYYYWZKGZIIKPPJZ-QXFUBDJGSA-N
Solubility Level3
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA2.1
CACTVS TPSA20.2
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.906
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD505.28598 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

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 35408-04-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 35408-04-9 Cis-Pinenehydrate

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Lavendula angustifolia Sher-e-Kashmir Lavandula angustifolia sher-e-Kashmir essential oil

Compound Image


2D Structure

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(External database - ChemAxon)