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
isoanethole
 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 pageanise seed oil colombia @ 2.22%
data pageanise seed oil star china @ 0.57%
data pagebasil absolute sweet @ 11.23%
data pagebasil flower oil sweet @ 85.52%
data pagebasil leaf oil sweet (ocimum basilicum) @ 84.69%
basil oil
data pagebasil oil CO2 sweet @ 11.40%
data pagebasil oil sweet @ 0.68%
data pagebasil oil sweet egypt @ 81.10%
data pagebasil oil sweet poland @ 8.68%
data pagebay leaf oil @ 0.03-0.05%
data pagebay leaf oil anise @ 32.8%
data pagebay leaf oil clove @ 0.1%
data pagebay leaf oil lemon @ 0.2%
data pagecascarilla bark oil @ 0.01%
data pagecedarwood oil china @ 0.70%
data pagechampaca concrete @ 0.20%
data pageclary sage oil greece @ trace%
data pageclary sage oil sardinia @ 0.10%
data pageclausena anisata hook. f. leaf oil @ 0.00-0.22%
data pageclocimum oil india @ 4.95%
data pagecrithmum maritimum l. oil turkey @ 3.40%
data pagecumin seed oil turkey @ trace%
estragon oil
data pageestragon oil @ 86.4%
data pagefennel absolute sweet @ 65.30%
data pagefennel flower oil bitter lithuania @ 2.73%
fennel oil
data pagefennel seed oil bitter lithuania @ 1.70%
data pagefennel seed oil bitter spain @ 48.60%
data pagehyssop oil CO2 extract @ 0.5%
data pagelaurel leaf oil turkey @ <0.10%
data pagemangrove bark red oil cuba @ 0.20%
data pagemarjoram oil sweet egypt @ 2.56%
data pageocimum gratissimum l. oil brazil @ trace%
data pagepimenta leaf oil @ 0.09%
data pagerue oil china @ 0.10%
data pagesage oil lithuania @ 0.20%
data pagesnake root oil canada @ 0.10%
data pagevalerian root oil CO2 extract china @ 0.12%



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