AromaDb: A Database of Plant's Aroma Molecules

(E)-Beta-Ocimene Details

: IUPAC Name
(3E)-3,7-dimethylocta-1,3,6-triene
:Chemical Class
Monoterpene
:CAS Registry Number
3779-61-1
:Description

Ocimene refers to several isomeric hydrocarbons. The ocimenes are monoterpenes found within a variety of plants and fruits. alpha-Ocimene and the two beta-ocimenes differ in the position of the isolated double bond: it is terminal in the alpha isomer.

:Fragrance Type
citrus

Physical and Chemical properties

PUBCHEM ID5281553
Molecular Weight (mg/mol)136.234
Molecular FormulaC10H16
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
IUPAC Name(3E)-3,7-dimethylocta-1,3,6-triene
Canonical SMILESC=C/C(C)=C/C/C=C(C)/C
PUBCHEM IUPAC INCHIKEYIHPKGUQCSIINRJ-CSKARUKUSA-N
Solubility Level3
Vapour Pressure 0.017

Absorption and Metabolism information

XLOGP3 AA4.3
CACTVS TPSA0
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.634
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.21143 g/kg_body_weight
Ocular IrritancyModerate
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 3779-61-1
2 3779-61-1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 3779-61-1 (E)-Beta-Ocimene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Holy Basil, Tulsi CIM-Ayu Ocimum sanctum CIM-Ayu essential oil
2 Menthol mint, Corn mint, Japanese mint Gomti Mentha arvensis Gomti essential oil
3 Menthol mint, Corn mint, Japanese mint Damroo Mentha arvensis Damroo essential oil
4 Menthol mint, Corn mint, Japanese mint Himalaya Mentha arvensis Himalaya essential oil
5 Menthol mint, Corn mint, Japanese mint Kalka Mentha arvensis Kalka essential oil
6 Menthol mint, Corn mint, Japanese mint Saksham Mentha arvensis Saksham essential oil
7 Menthol mint, Corn mint, Japanese mint Sambhav Mentha arvensis Sambhav essential oil
8 Menthol mint, Corn mint, Japanese mint Kushal Mentha arvensis Kushal essential oil
9 Clarysage CIM-Chandni Salvia sclarea CIM-Chandni essential oil
10 French basil, Indian basil, Sweet basil CIM-Saumya Ocimum basilicum CIM-Saumya essential oil
11 Geranium Pelargonium roseum essential oil
12 Geranium, Rose Scented Geranium CIM-Pawan Pelargonium graveolens CIM-Pawan essential oil
13 Geranium, Rose Scented Geranium Kelkar Pelargonium graveolens Kelkar essential oil
14 Lavendula angustifolia Sher-e-Kashmir Lavandula angustifolia sher-e-Kashmir essential oil
15 Lemongrass Cauvery Cymbopogon flexuosus Cauvery essential oil
16 Hook Cymbopogon microstachys essential oil
17 Curry tree Murraya koenigii essential oil
18 Holy basil Ocimum tenuiflorum essential oil
19 Pot marigold, ruddles, common marigold, garden marigold, English marigold, or Scottish marigold Calendula officinalis essential oil
20 American wild mint Mentha essential canadensis essential oil
21 Menthol mint, Corn mint, Japanese mint CIM-Saryu Mentha arvensis CIM-Saryu essential oil
22 Lemongrass Chirharit Cymbopogon flexuosus Chirharit essential oil
23 Lemongrass CIMAP-Suwarna Cymbopogon flexuosus CIMAP-Suwarna essential oil
24 Lemongrass Nima Cymbopogon flexuosus Nima essential oil
25 Lemongrass Krishna Cymbopogon flexuosus krishna essential oil
26 Lemongrass Praman Cymbopogon flexuosus praman essential oil
27 Java Cittronella Jalpallavi Cymbopogon winterianus Jalpallavi essential oil
28 Tegetes Vanphool Tagetes minuta Vanphool essential oil
29 Levisticum officinalis Levisticum aofficinalis essential oil
30 Languas galanga Alpinia galanga essential oil
31 American pepper Schinus molle essential oil
32 Oregano Origanum vulgare essential oil
33 Myrtle Myrtus communis essential oil
34 Broadleaved lavender, spike lavender or Portuguese lavender Lavandula latifolia essential oil
35 Catnip, Catswort, or Catmint Nepeta cataria essential oil
36 Common hop Humulus lupulus essential oil
37 Mexican pepperleaf Piper auritum essential oil
38 Mexican pepperleaf Piper auritum essential oil
39 Garden heliotrope Heliotropium floridum essential oil
40 Shampoo ginger. Bitter ginger Zingiber zerumbet essential oil
41 Aframomum stipulatum Aframomum stipulatum
42 Yellow bugle Ajuga chamaepitys essential oil
43 Amyris elimifera Amyris elimifera essential oil
44 Cashew tree Anacardium occidentale essential oil
45 Cashew tree Anacardium occidentale essential oil
46 Holy Ghost Angelica archangelica essential oil
47 Sitafal Annona cherimola essential oil
48 Sitafal Annona cherimola essential oil
49 Sitafal Annona cherimola essential oil
50 Custard apple Annona reticulata essential oil
51 Artemisia dracunculus Artemisia dracunculus essential oil
52 Artemisia dracunculus Artemisia dracunculus essential oil
53 Jamun Syzygium cordatum essential oil
54 Chrysanthemum coronarium Chrysanthemum indicum essential oil
55 Mums Chrysanthemum indicum essential oil
56 Fireweed Crassocephalum crepidioides essential oil
57 Fireweed Crassocephalum crepidioides essential oil
58 Wild carrot Daucus carota ssp. carota essential oil
59 Elsholtzia blanda Elsholtzia blanda essential oil
60 Southern blue-gum Eucalyptus globulus essential oil
61 Pitanga Eugenia uniflora essential oil

Compound Image


2D Structure

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