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elemicin

natural substances and extractives
2D:
3D:
CAS Number: 487-11-6
ECHA EC Number: 207-649-0
FDA UNII: HSZ191AKAN
Category: natural substances and extractives
IUPAC Name: elemicin
InChI : InChI=1/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
Std.InChI: InChI=1S/C12H16O3/c1-5-6-9-7-10(13-2)12(15-4)11(8-9)14-3/h5,7-8H,1,6H2,2-4H3
InChIKey : BPLQKQKXWHCZSS-UHFFFAOYAD
Std.InChIKey: BPLQKQKXWHCZSS-UHFFFAOYSA-N
SMILES : COC1=CC(=CC(=C1OC)OC)CC=C
Molar Refractivity : 60.19 ± 0.3 cm3 (est)
Parachor : 482.6 ± 4.0 cm3 (est)
Index of Refraction : 1.496 ± 0.02 (est)
Surface Tension : 30.2 ± 3.0 dyne/cm (est)
Density : 1.011 ± 0.06 g/cm3 (est)
Polarizability : 23.86 ± 0.5 10-24cm3 (est)

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1788 elemicin

Physical Properties:

Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:1.05800 to 1.07000 @ 25.00 °C.
Pounds per Gallon - (est).: 8.804 to 8.903
Refractive Index:1.52900 to 1.53400 @ 20.00 °C.
Boiling Point: 152.00 to 156.00 °C. @ 17.00 mm Hg
Boiling Point: 144.00 to 147.00 °C. @ 10.00 mm Hg
Vapor Pressure:0.007000 mmHg @ 25.00 °C. (est)
Flash Point: 199.00 °F. TCC ( 92.78 °C. )
logP (o/w): 2.298 (est)
Soluble in:
alcohol
water, 133.2 mg/L @ 25 °C (est)
Insoluble in:
water

Organoleptic Properties:

spicy floral

Cosmetic Information:

None found

Suppliers:

Alfa Biotechnology
For experimental / research use only.
Elemicin 97%
BOC Sciences
For experimental / research use only.
Elemicin 95%
Carbosynth
For experimental / research use only.
Elemicin
HDDES Group
Elemicin
Natural
Santa Cruz Biotechnology
For experimental / research use only.
Elemicin

Safety Information:

Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
natural substances and extractives
Recommendation for elemicin usage levels up to:
not for fragrance use.
Recommendation for elemicin flavor usage levels up to:
not for flavor use.

Safety References:

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :10248
National Institute of Allergy and Infectious Diseases:Data
1,2,3-trimethoxy-5-prop-2-enylbenzene
Chemidplus:0000487116

References:

1,2,3-trimethoxy-5-prop-2-enylbenzene
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):10248
Pubchem (sid):134973146
Flavornet:487-11-6
Pherobase:View

Other Information:

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEBI:View
CHEMBL:View
KEGG (GenomeNet):C10451
HMDB (The Human Metabolome Database):HMDB33778
FooDB:FDB011932
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

Potential Blenders and core components :

For Odor
floral
cardamom absolute
FL/FR
iso
eugenyl ethyl acetal
FR
heliotropyl diethyl acetal
FR
(Z)-
jasmone
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
tuberose absolute (from concrete)
FL/FR
tuberose absolute (from pommade)
FL/FR
ylang ylang flower absolute
FL/FR
fruity
cinnamyl isobutyrate
FL/FR
green
marigold pot absolute
FL/FR
herbal
clary sage absolute
FL/FR
american
elder flower absolute
FR
spicy
amyl isoeugenol
FR
homo
anisaldehyde
FL/FR
cananga leaf oil
FR
cinnamyl acetate
FL/FR
iso
cyclogeraniol (IFF)
FR
iso
eugenyl acetate
FL/FR
(E)-para-
methoxycinnamaldehyde
FL/FR
woody
rhubarb oxirane
FR
For Flavor
No flavor group found for these
homo
anisaldehyde
FL/FR
O-
ethyl S-(2-furyl methyl) thiocarbonate
FL
(E)-para-
methoxycinnamaldehyde
FL/FR
(±)-3-((2-
methyl-3-furyl)thio)-2-butanone
FL
floral
floral
cardamom absolute
FL/FR
rose oil (rosa damascena) bulgaria
FL/FR
tuberose absolute (from concrete)
FL/FR
tuberose absolute (from pommade)
FL/FR
ylang ylang flower absolute
FL/FR
fruity
cinnamyl isobutyrate
FL/FR
green
(E,E)-2,4-
hexadienal
FL
marigold pot absolute
FL/FR
herbal
clary sage absolute
FL/FR
spicy
cinnamyl acetate
FL/FR
iso
eugenyl acetate
FL/FR
4-
methyl biphenyl
FL
woody
(Z)-
jasmone
FL/FR

Potential Uses:

None Found

Occurrence (nature, food, other):

bay laurel plant
Search Trop Picture
carrot
Search Trop Picture
carrot seed
Search Trop Picture
cascarilla bark oil @ 0.56%
Data GC Search Trop Picture
crithmum maritimum l. oil turkey @ 0.10%
Data GC Search Trop Picture
cubeb oil @ trace%
Data GC Search Trop Picture
dill plant
Search Trop Picture
dill shoot oil
Search Trop Picture
dill weed oil cuba @ trace%
Data GC Search Trop Picture
elemi oil @ 10.60%
Data GC Search Trop Picture
elemi oil manila
Search Trop Picture
laurel leaf oil turkey @ 0.30%
Data GC Search Trop Picture
mace oil CO2 extract @ 4.20%
Data GC Search Trop Picture
mace oil east india @ 3.14%
Data GC Search Trop Picture
mangrove bark red oil cuba @ 0.20%
Data GC Search Trop Picture
mastic leaf oil @ 0.23%
Data GC Search Trop Picture
nutmeg extract CO2 west indian @ 3.10%
Data GC Search Trop Picture
nutmeg flower oil @ 8.76%
Data GC Search Trop Picture
nutmeg fruit
Search Trop Picture
nutmeg leaf oil @ 0.19-3.51%
Data GC Search Trop Picture
nutmeg oil
Search Trop Picture
nutmeg oil hydrodistilled india @ 2.4%
Data GC Search Trop Picture
nutmeg seed
Search Trop Picture
nutmeg seed oil
Search Trop Picture
parsley fruit oil
Search Trop Picture
parsley leaf
Search Trop Picture
parsley leaf oil @ 0.71%
Data GC Search Trop Picture
parsley leaf oil cuba @ 1.70%
Data GC Search Trop Picture
parsley leaf oil egypt @ 0.15%
Data GC Search Trop Picture
parsley seed
Search Trop Picture
parsley seed oil @ 2.64%
Data GC Search Trop Picture
ravintsara leaf oil @ 0.23%%
Data GC Search Picture
snake root oil canada @ 1.70%
Data GC Search Trop Picture
sugandha kokila berry oil @ 0.20%
Data GC Search Trop Picture
tarragon oil
Search Trop Picture
tarragon oil @ trace%
Data GC Search Trop Picture
tarragon shoot
Search Trop Picture

Synonyms:

5-allyl-1,2,3-trimethoxybenzene
benzene, 1,2,3-trimethoxy-5- (2-propenyl)-
benzene, 1,2,3-trimethoxy-5-(2-propen-1-yl)-
benzene, 1,2,3-trimethoxy-5-(2-propenyl)-
benzene, 5-allyl-1,2,3-trimethoxy-
1,2,3-trimethoxy-5-(2-propenyl) benzene
1,2,3-trimethoxy-5-(2-propenyl)benzene
1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene
1,2,3-trimethoxy-5-prop-2-enyl benzene
1,2,3-trimethoxy-5-prop-2-enylbenzene
3,4,5-trimethoxyallyl benzene
3-(3,4,5-trimethoxyphenyl)-1-propene
1,2,6-trimethyl-4-allyl benzene

Articles:

PubMed:GC-MS method for determination and pharmacokinetic study of four phenylpropanoids in rat plasma after oral administration of the essential oil of Acorus tatarinowii Schott rhizomes.
PubMed:Inhibition of Proinflammatory Cytokine Generation in Lung Inflammation by the Leaves of Perilla frutescens and Its Constituents.
PubMed:Variation of the chemical composition and antimicrobial activity of the essential oils of natural populations of Tunisian Daucus carota L. (Apiaceae).
PubMed:Chemical composition of the essential oils from two Vietnamese Asarum species: A. glabrum and A. cordifolium.
PubMed:Physiologically based kinetic models for the alkenylbenzene elemicin in rat and human and possible implications for risk assessment.
PubMed:Chemical composition and insecticidal activity against Sitophilus zeamais of the essential oils derived from Artemisia giraldii and Artemisia subdigitata.
PubMed:Chemical compositions and anti-influenza activities of essential oils from Mosla dianthera.
PubMed:Antioxidant capacity and larvicidal and antifungal activities of essential oils and extracts from Piper krukoffii.
PubMed:Terpenoid composition and antifungal activity of three commercially important essential oils against Aspergillus flavus and Aspergillus niger.
PubMed:Effect of the method of preparation on the composition and cytotoxic activity of the essential oil of Pituranthos tortuosus.
PubMed:Essential oils of Daucus carota subsp. carota of Tunisia obtained by supercritical carbon dioxide extraction.
PubMed:[Analysis of the chemical constituents of volatile oil from Asarum insigne by GC-MS].
PubMed:Triterpenes from Garcia parviflora. Cytotoxic evaluation of natural and semisynthetic friedelanes.
PubMed:Isolation of bioactive compounds that relate to the anti-platelet activity of Cymbopogon ambiguus.
PubMed:Preliminary analysis on essential oil composition of Perilla L. cultivated in Lithuania.
PubMed:Essential oil composition of three Peperomia species from the Amazon, Brazil.
PubMed:Essential oil of Daucus glaber Forssk.
PubMed:Chemical composition and antimicrobial activity of the essential oil from Ferula glauca L. (F. communis L. subsp. glauca) growing in Marche (central Italy).
PubMed:Essential oil of Daucus carota subsp. halophilus: composition, antifungal activity and cytotoxicity.
PubMed:Perilla frutescens var. frutescens in northern Laos.
PubMed:Chemotypic variation of essential oils in the medicinal plant, Anemopsis californica.
PubMed:[GC-MS analysis of essential oil from nutmeg processed by different traditional methods].
PubMed:(E)-Methylisoeugenol and elemicin: antibacterial components of Daucus carota L. essential oil against Campylobacter jejuni.
PubMed:Quantification of flavor-related compounds in the unburned contents of bidi and clove cigarettes.
PubMed:Suppression of MeIQ-induced SOS response by allylbenzenes from Asiasarum heterotropoides in the Salmonella typhimurium OY1001/1A2 umu test.
PubMed:Abuse of nutmeg (Myristica fragrans Houtt.): studies on the metabolism and the toxicologic detection of its ingredients elemicin, myristicin, and safrole in rat and human urine using gas chromatography/mass spectrometry.
PubMed:Structure-activity relationship of chemical defenses from the freshwater plant Micranthemum umbrosum.
PubMed:Nutmeg intoxication in Texas, 1998-2004.
PubMed:Composition and Antimicrobial Activity of Anemopsis californica leaf oil.
PubMed:Suppression of chemical mutagen-induced SOS response by allylbenzen from Asiasarum heterotropoides in the Salmonella typhimurium TA1535/PSK1002 umu test.
PubMed:Neolignans from Piper futokadsura and their inhibition of nitric oxide production.
PubMed:Constituents of aromatic plants: elemicin.
PubMed:Antifungal constituents of the stem bark of Bridelia retusa.
PubMed:Antioxidant activity and characterization of volatile constituents of Taheebo (Tabebuia impetiginosa Martius ex DC).
PubMed:Concentrations of nine alkenylbenzenes, coumarin, piperonal and pulegone in Indian bidi cigarette tobacco.
PubMed:Aroma compound analysis of Piper nigrum and Piper guineense essential oils from Cameroon using solid-phase microextraction-gas chromatography, solid-phase microextraction-gas chromatography-mass spectrometry and olfactometry.
PubMed:Effect of drying method on the volatiles in bay leaf (Laurus nobilis L.).
PubMed:Composition and chemical polymorphism of the essential oils from Piper lanceaefolium.
PubMed:Quantitation of flavor-related alkenylbenzenes in tobacco smoke particulate by selected ion monitoring gas chromatography-mass spectrometry.
PubMed:Perilla citriodora from Taiwan and its phytochemical characteristics.
PubMed:[Nutmeg--more than a spice].
PubMed:Antiproliferative constituents in umbelliferae plants. III. Constituents in the root and the ground part of Anthriscus sylvestris Hoffm.
PubMed:[GS-MS analysis of essential oils from five species of Asarum].
PubMed:Isolation of antifungal and larvicidal constituents of Diplolophium buchanani by centrifugal partition chromatography.
PubMed:Studies on anti-allergic components in the roots of Asiasarum sieboldi.
PubMed:Genotoxicity of the alkenylbenzenes alpha- and beta-asarone, myristicin and elimicin as determined by the UDS assay in cultured rat hepatocytes.
PubMed:Structure-genotoxicity relationships of allylbenzenes and propenylbenzenes: a quantum chemical study.
PubMed:Composition of the Essential Oil of Cymbopogon travancorensis.
PubMed:[Antianaphylactic components of Asarum forbsii Maxin].
PubMed:Determination of Final Steps in Biosyntheses of Essential Oil Components in Perilla frutescens.
PubMed:[GC-MS analysis of volatile oils from Chinese Asarum species].
PubMed:32P-post-labelling analysis of DNA adducts formed in the livers of animals treated with safrole, estragole and other naturally-occurring alkenylbenzenes. II. Newborn male B6C3F1 mice.
PubMed:32P-post-labelling analysis of DNA adducts formed in the livers of animals treated with safrole, estragole and other naturally-occurring alkenylbenzenes. I. Adult female CD-1 mice.
PubMed:Structure-activity studies of the carcinogenicities in the mouse and rat of some naturally occurring and synthetic alkenylbenzene derivatives related to safrole and estragole.
PubMed:The pharmacological effects of the ligroin extract of nutmeg (Myristica fragrans).
PubMed:Toxic encounters of the dangerous kind. The nutmeg connection.
PubMed:Metabolism of alkenebenzene derivatives in the rat. III. Elemicin and isoelemicin.
PubMed:Metabolic interaction of secondary amines and tertiary amino propiophenones with monoamine oxidase systems.
PubMed:Screening hallucinogenic drugs: systematic study of three behavioral tests.
CONTENTS
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