AromaDb: A Database of Plant's Aroma Molecules

Alpha-Humulene Details

: IUPAC Name
(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
:Chemical Class
Sesquiterpene
:CAS Registry Number
6753-98-6
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID5281520
Molecular Weight (mg/mol)204.351
Molecular FormulaC15H24
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
IUPAC Name(1E,4E,8E)-2,6,6,9-tetramethylcycloundeca-1,4,8-triene
Canonical SMILESC/C1=C/CC/C(C)=CCC(C)(C)/C=CC1
PUBCHEM IUPAC INCHIKEYFAMPSKZZVDUYOS-HRGUGZIWSA-N
Solubility Level2
Vapour Pressure-1.512

Absorption and Metabolism information

XLOGP3 AA4.5
CACTVS TPSA0
BBB Level0
Absorption Level1
EXT PPB#Prediction1
AlogP985.035
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 LD501.02535 g/kg_body_weight
Ocular IrritancyMild
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 6753-98-6 NA NA NA NA NA
2 6753-98-6 NA NA NA NA NA
3 6753-98-6 NA NA NA NA NA
4 6753-98-6 NA NA NA NA NA
5 6753-98-6 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 6753-98-6 Alpha-Humulene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Holy Basil, Tulsi CIM-Angana Ocimum sanctum CIM-Angana essential oil
2 Holy Basil, Tulsi CIM-Kanchan Ocimum sanctum CIM-Kanchan essential oil
3 Peppermint CIM-Madhuras Mentha piperita CIm-Madhuras essential oil
4 Peppermint CIMAP-Patra Mentha piperita CIMAP-Patra essential oil
5 Bergot mint Kiran Mentha citrata Kiran essential oil
6 Peppermint CIM-Indus Mentha piperita CIM-Indus essential oil
7 French basil, Indian basil, Sweet basil CIM-Sharada Ocimum basilicum CIM-Sharada essential oil
8 French basil, Indian basil, Sweet basil Kusumohak Ocimum basilicum Kusumohak essential oil
9 Spearmint Arka Mentha spicata Arka essential oil
10 Rosemary CIM-Hariyali Rosmarinus officinali CIM-Hariyali essential oil
11 Cymbopogon Cymbopogon nardus essential oil
12 Curry tree Murraya koenigii essential oil
13 Hornem Ocimum ciliatum essential oil
14 Holy basil Ocimum tenuiflorum essential oil
15 Clarysage Salvia officinalis essential oil
16 Garden Mint, Pudina Supriya Mentha Viridis Supriya essential oil
17 Lemongrass T-1 Cymbopogon flexuosus T-1 essential oil
18 White turmeric Curcuma zedoaria essential oil
19 American pepper Schinus molle essential oil
20 Oregano Origanum vulgare essential oil
21 Blackcurrant Ribes nigrum essential oil
22 Horse Mint Mentha longifolia essential oil
23 Hyssopus Hyssopus officinalis essential oil
24 Common hop Humulus lupulus essential oil
25 Mexican pepperleaf Piper auritum essential oil
26 Mexican pepperleaf Piper auritum essential oil
27 Garden heliotrope Galium odoratum essential oil

Compound Image


2D Structure

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(External database - ChemAxon)