estragole

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IUPAC name :

1-methoxy-4-prop-2-enylbenzene

InChI :

InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3,5-8H,1,4H2,2H3

InChIKey :

ZFMSMUAANRJZFM-UHFFFAOYAS

SMILES :

COC1=CC=C(C=C1)CC=C

(EINECS) number :	205-427-8
cas number :	140-67-0
fema number :	2411
fl. number :	04.011
molar refractivity :	46.83 ± 0.3 cm3
parachor :	369.3 ± 4.0 cm3
index of refraction :	1.505 ± 0.02
surface tension :	29.9 ± 3.0 dyne/cm
density :	0.938 ± 0.06 g/cm3
polarizability :	18.56 ± 0.5 10-24cm3
xlogp :	3.20
molecular weight :	148.2016800
formula :	C10 H12 O
BioActivity Analysis :	17389897

fda reg :

172.515

h. number :

unspecified

organoleptics :

odor type :

anisic

odor strength :

medium

odor description :
at 10.00 % in propylene glycol.

sweet phenolic anise spice green herbal minty

taste description³ :

at 10.00 ppm.
Sweet, licorice, phenolic, weedy, spice, celery-like

substantivity :

8 Hour(s)

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 - 100.00 %

Food Chemicals Codex Listed :

Yes

specific gravity :

0.96500 - 0.97500 @ 25.00 °C.

pounds per gallon - calc. :

8.030 to 8.113

refractive index :

1.52100 - 1.52500 @ 20.00 °C.

boiling point :

215.00 - 216.00 °C. @ 760.00 mm Hg

boiling point :

97.00 - 97.50 °C. @ 12.00 mm Hg

logp :

3.47

safety :

most important hazard(s) :

Xn - Harmful.

Oral Toxicity(LD50) :

Oral-Rat 1230.00 mg/kg FCTXAV 14,603,1976

Dermal Toxicity(LD50) :

Skin-Rabbit >5.00 mg/kg FCTXAV 14,603,1976

flash point ( Deg. F. ) :

178.00 °F. TCC ( 81.11 °C. )

recommendation for estragole usage levels up to :

not for fragrance use.

recommendation for estragole usage levels up to :

50.0000 ppm in the flavor.

safety links :

(EINECS) number :

205-427-8

rtecs :

BZ8225000 for 140-67-0

chemidplus :

000140670

epa-srs :

140-67-0

dtp/nci :

404113

other :

references :

pubchem :

151963

NIST Chemistry WebBook :

37154275

reference :

Mosciano, Gerard P&F 16, No. 5, 71, (1991)³

synonyms :
4-	allyl anisole
para-	allyl anisole
para-	allyl methoxybenzene
4-	allyl-1-methoxybenzene
iso	anethole
	chavicol methyl ether
	chavicyl methyl ether
	esdragol
	esdragon
	estragole
1-	methoxy-4-(2-propen-1-yl) benzene
para-	methoxyallyl benzene
	methyl chavicol
soluble in :
	alcohol
	water, 178 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) blends with :
	ylang ylang oil
(odor and/or flavor) used in :
	anise
	basil
	bay
	cherry
	chypre
	fennel
	fern fougere
	green
	herbal
	licorice
	rootbeer
	topnotes
	vanilla
	woody
	ylang ylang cananga
natural occurrence in :
	anise oil
data page	anise seed oil colombia @ 2.22%
data page	anise seed oil star china @ 0.57%
data page	basil absolute sweet @ 11.23%
data page	basil flower oil sweet @ 85.52%
data page	basil leaf oil sweet (ocimum basilicum) @ 84.69%
	basil oil
data page	basil oil CO2 sweet @ 11.40%
data page	basil oil sweet @ 0.68%
data page	basil oil sweet egypt @ 81.10%
data page	basil oil sweet poland @ 8.68%
data page	bay leaf oil @ 0.03-0.05%
data page	bay leaf oil anise @ 32.8%
data page	bay leaf oil clove @ 0.1%
data page	bay leaf oil lemon @ 0.2%
data page	cascarilla bark oil @ 0.01%
data page	cedarwood oil china @ 0.70%
data page	champaca concrete @ 0.20%
data page	clary sage oil greece @ trace%
data page	clary sage oil sardinia @ 0.10%
data page	clausena anisata hook. f. leaf oil @ 0.00-0.22%
data page	clocimum oil india @ 4.95%
data page	crithmum maritimum l. oil turkey @ 3.40%
data page	cumin seed oil turkey @ trace%
	estragon oil
data page	estragon oil @ 86.4%
data page	fennel absolute sweet @ 65.30%
data page	fennel flower oil bitter lithuania @ 2.73%
	fennel oil
data page	fennel seed oil bitter lithuania @ 1.70%
data page	fennel seed oil bitter spain @ 48.60%
data page	hyssop oil CO2 extract @ 0.5%
data page	laurel leaf oil turkey @ <0.10%
data page	mangrove bark red oil cuba @ 0.20%
data page	marjoram oil sweet egypt @ 2.56%
data page	ocimum gratissimum l. oil brazil @ trace%
data page	pimenta leaf oil @ 0.09%
data page	rue oil china @ 0.10%
data page	sage oil lithuania @ 0.20%
data page	snake root oil canada @ 0.10%
data page	valerian root oil CO2 extract china @ 0.12%

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