elemicin 487-11-6

elemicin

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IUPAC name :

1,2,3-trimethoxy-5-prop-2-enylbenzene

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

InChIKey :

BPLQKQKXWHCZSS-UHFFFAOYAD

SMILES :

COC1=CC(=CC(=C1OC)OC)CC=C

cas number :	487-11-6
(EINECS) number :	207-649-0
beilstein number :	1912664
jecfa number :	1788
molar refractivity :	60.19 ± 0.3 cm3
parachor :	482.6 ± 4.0 cm3
index of refraction :	1.496 ± 0.02
surface tension :	30.2 ± 3.0 dyne/cm
density :	1.011 ± 0.06 g/cm3
polarizability :	23.86 ± 0.5 10-24cm3
XlogP :	2.70
molecular weight :	208.2536400
formula :	C12 H16 O3
BioActivity Analysis :	80216

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor strength :

medium

odor description :
at 100.00 %.

spice flower

properties :

appearence :

colorless to pale yellow clear liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.05800 to 1.07000 @ 25.00 °C.

pounds per gallon - calc. :

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

flash point :

199.00 °F. TCC ( 92.78 °C. )

logP (o/w) :

2.68

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for elemicin usage levels up to :

1.0000 % in the fragrance concentrate.

safety references :

EPI System :

view

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

1,2,3-trimethoxy-5-prop-2-enylbenzene

(EINECS) number :

207-649-0

chemidplus :

000487116

EPA Substance Registry Services :

487-11-6

dtp/nci :

16704

references :

1,2,3-trimethoxy-5-prop-2-enylbenzene

jecfa number :

1788

NIST Chemistry WebBook :

2795201488

pubchem :

153506

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
5-	allyl-1,2,3-trimethoxybenzene
1,2,3-	trimethoxy-5-(2-propenyl) benzene
1,2,3-	trimethoxy-5-(2-propenyl)benzene
1,2,3-	trimethoxy-5-prop-2-enyl benzene
1,2,3-	trimethoxy-5-prop-2-enylbenzene
3,4,5-	trimethoxyallyl benzene
1,2,6-	trimethyl-4-allyl benzene
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	amyl isoeugenol
homo	anisaldehyde
	cananga leaf oil
	cardamom absolute
	cinnamyl acetate
	cinnamyl isobutyrate
	clary sage absolute
iso	cyclogeraniol
	elder flowers absolute
O-	ethyl S-(2-furyl methyl) thiocarbonate
iso	eugenyl acetate
iso	eugenyl ethyl acetal
	heliotropyl diethyl acetal
(E,E)-2,4-	hexadien-1-al
(Z)-	jasmone
	marigold pot absolute
(E)-para-	methoxycinnamaldehyde
4-	methyl biphenyl
(±)-3-((2-	methyl-3-furyl)thio)-2-butanone
	rhubarb oxirane
	rose oil
	tuberose absolute
	tuberose absolute concrete
	ylang ylang absolute
natural occurrence in :
data page	cascarilla bark oil @ 0.56%
data page	crithmum maritimum l. oil turkey @ 0.10%
data page	cubeb oil @ trace%
data page	dill weed oil cuba @ trace%
data page	elemi oil @ 10.60%
	elemi oil manila
data page	estragon oil @ trace%
data page	laurel leaf oil turkey @ 0.30%
data page	mace oil CO2 extract @ 4.20%
data page	mace oil east india @ 3.14%
data page	mangrove bark red oil cuba @ 0.20%
data page	mastic leaf oil @ 0.23%
data page	nutmeg extract co2 west indian @ 3.10%
data page	nutmeg flower oil @ 8.76%
data page	nutmeg leaf oil @ 0.19-3.51%
data page	nutmeg oil hydrodistilled india @ 2.4%
data page	parsley leaf oil @ 0.71%
data page	parsley leaf oil cuba @ 1.70%
data page	parsley leaf oil egypt @ 0.15%
data page	parsley seed oil @ 2.64%
data page	snake root oil canada @ 1.70%
data page	sugandha kokila berry oil @ 0.20%

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