AromaDb: A Database of Plant's Aroma Molecules

Alpha-Thujene Details

: IUPAC Name
(5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene
:Chemical Class
Monoterpene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12444322
Molecular Weight (mg/mol)136.234
Molecular FormulaC10H16
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count1
IUPAC Name(5S)-4-methyl-1-propan-2-ylbicyclo[3.1.0]hex-3-ene
Canonical SMILESC/C1=C/CC2(C(C)C)CC12
PUBCHEM IUPAC INCHIKEYKQAZVFVOEIRWHN-RGURZIINSA-N
Solubility Level3
Vapour Pressure0.228

Absorption and Metabolism information

XLOGP3 AA2.8
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP982.872
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 LD500.275002 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Alpha-Thujene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Fennel, Saunf CIM-sujal Foeniculum vulgare CIM-Sujal essential oil
2 Clarysage CIM-Chandni Salvia sclarea CIM-Chandni essential oil
3 Lavendula angustifolia Sher-e-Kashmir Lavandula angustifolia sher-e-Kashmir essential oil
4 Lemon grass Cymbopogan citratus essential oil
5 Curry tree Murraya koenigii essential oil
6 Starflower Borago officinalis essential oil
7 Pot marigold, ruddles, common marigold, garden marigold, English marigold, or Scottish marigold Calendula officinalis essential oil
8 American wild mint Mentha essential canadensis essential oil
9 Lemon beebalm, Lemon mint Monarda citriodora essential oil
10 Languas galanga Alpinia galanga essential oil
11 American pepper Schinus molle essential oil
12 Oregano Origanum vulgare essential oil
13 Feverfew Tanacetum parthenium essential oil
14 Garden angelica Angelica archangelican essential oil
15 Broadleaved lavender, spike lavender or Portuguese lavender Lavandula latifolia essential oil
16 Bay laurel, Sweet bay, Bay tree Laurus nobilis essential oil
17 Hyssopus Hyssopus officinalis essential oil
18 Cummin Cuminum cyminum essential oil
19 Common yarrow Achillea millefolium essential oil
20 Pistachio Pistacia vera essential oil
21 Bulgarian fir Abies borisii-regis essential oil
22 Abies cephalonica Abies cephalonica essential oil
23 silver fir Abies alba essential oil
24 Shampoo ginger. Bitter ginger Zingiber zerumbet essential oil
25 sweet yarrow Achillea ageratum essential oil
26 Aframomum stipulatum Aframomum stipulatum
27 Yellow bugle Ajuga chamaepitys essential oil
28 Shell ginger Alpinia zerumbet essential oil
29 Black cardamom Amomum subulatum essential oil
30 Sitafal Annona cherimola essential oil
31 Sitafal Annona cherimola essential oil
32 Sitafal Annona cherimola essential oil
33 Bixa orellana Bixa orellana essential oil
34 Bottlebrushes Callistemon citrinus essential oil
35 Coriandrum Sativum Coriandrum sativum essential oil
36 Coriandrum Sativum Coriandrum sativum essential oil
37 Wild carrot Daucus carota essential oil
38 Elsholtzia blanda Elsholtzia blanda essential oil
39 Satureja hortensis Satureja hortensis essential oil
40 Pitanga Eugenia uniflora essential oil

Compound Image


2D Structure

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