AromaDb: A Database of Plant's Aroma Molecules

A-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 A-Humulene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Pot marigold, ruddles, common marigold, garden marigold, English marigold, or Scottish marigold Calendula officinalis essential oil
2 Agarwood plant Aquilaria sinensis essential oil
3 Roth Limnophila rugosa essential oil
4 Bay laurel, Sweet bay, Bay tree Laurus nobilis essential oil
5 Golden trumpet Allamanda cathartica essential oil
6 Amyris elimifera Amyris elimifera essential oil
7 Anaphalis contorta Anaphalis contorta essential oil
8 Anethum graveolens Anethum graveolens essential oil
9 Sitafal Annona cherimola essential oil
10 Sitafal Annona cherimola essential oil
11 Sitafal Annona cherimola essential oil
12 Bauhinia ungulata Bauhinia ungulata essential oil
13 Bauhinia ungulata Bauhinia ungulata essential oil
14 Bauhinia ungulata Bauhinia ungulata essential oil
15 Jamun Syzygium cordatum essential oil
16 Bluebeard Caryopteris odorata essential oil
17 Amarbela Cassytha filiformis essential oil
18 Star Thistle Honey Centaurea calcitrapa essential oil
19 Star Thistle Honey Centaurea calcitrapa essential oil
20 Bramhi Centella asiatica essential oil
21 Bramhi Centella asiatica essential oil
22 Centratherum punctatum Centratherum punctatum essential oil
23 Centratherum punctatum Centratherum punctatum essential oil
24 Chaerophyllum villosum Chaerophyllum villosum essential oil
25 Chaerophyllum villosum Chaerophyllum villosum essential oil
26 Chikras Chukrasia tabularis essential oil
27 Fireweed Crassocephalum crepidioides essential oil
28 Fireweed Crassocephalum crepidioides essential oil
29 Cupressus sempervirens Cupressus sempervirens essential oil
30 Courbaril Hymenaea courbaril essential oil
31 Wild carrot Daucus carota ssp. carota essential oil
32 Dictamnus albus Dictamnus albus essential oil
33 Satureja hortensis Satureja hortensis essential oil
34 White horehound Marrubium vulgare essential oil
35 Hibiscus surattensis Hibiscus surattensis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)