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
cas number :140-67-0
(EINECS) number :205-427-8
beilstein number :1099454
fema number :2411
jecfa number :1789
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 (IUPAC)
formula :C10 H12 O
BioActivity Analysis :17389897
pherobase floral:view
pherobase synth:view
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Berje :Methyl Chavicol Ex Anise
Berje :Methyl Chavicol Ex Basil
Citrus and Allied Essences :Estragole Extra
FCC (natural)
Fleurchem :estragole
natural
Mane :estragol
(ex Star anise)
Moellhausen :estragole
98% min. natural kosher
Odor:  herbaceous
Flavor:  spicy, aromatic
Payand Betrand :Estragole
Spain, Natural Isolated Constituent
Penta :estragole
natural
Penta :methyl chavicol
Polarome :METHYL CHAVICOL
Robertet :Estragol (methyl chavicol/4-allylanisole)
naturel
SAFC Global® :4-Allylanisole
≥98%, FCC, Kosher
Odor:  alcohol; green; herbaceous; minty; sweet; vanilla
Takasago :Estragole
≥98% as Estragole
Odor:  Sweet-herbaceous Anise-Fennel type
Used in fragrance compositions such as lavender, fougere, and chypre. Gives a nice fruity/anise aromatic note.
Vigon :Estragole Methyl Chavicol
FCC
organoleptics :
odor type :anisic
odor strength :medium
odor description:
at 10.00 % in propylene glycol.  		sweet sassafrass anise spice green herbal fennel
Luebke, William tgsc, (1986)
odor sample from :SCM Glidco Organics
odor description:
Sweet, phenolic, anise, harsh, spice, green, herbal, minty
Mosciano, Gerard P&F 16, No. 5, 71, (1991)
taste description:
at 10.00 ppm.  		Sweet, licorice, phenolic, weedy, spice, celery-like
Mosciano, Gerard P&F 16, No. 5, 71, (1991)
substantivity :8  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.96500 to 0.97500 @ 25.00 °C.
pounds per gallon - calc. : 8.030 to 8.113
refractive index :1.52100 to 1.52500 @ 20.00 °C.
boiling point : 215.00 to 216.00 °C. @ 760.00 mm Hg
boiling point : 97.00 to 97.50 °C. @ 12.00 mm Hg
vapor pressure :0.11000 mm/Hg @ 25.00 °C.
vapor density :5.9 ( Air = 1 )
flash point : 178.00  °F.  TCC  ( 81.11 °C. )
logP (o/w) : 3.47
safety :
most important hazard(s) :Xn - Harmful.
  R 36/37/38 - Irritating to eyes, respiratory system, and skin
R 40/22 - Limited evidence of a carcinogenic effect, harmful if swallowed.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S 36 - Wear suitable protective clothing
Human experience : 3 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    1230.00  mg/kg
FCTXAV  14,603,1976

Intraperitoneal-Rat    1030.00  mg/kg

Oral-Mouse    1250.00  mg/kg

Intraperitoneal-Mouse    1260.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
FCTXAV  14,603,1976

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for estragole flavor usage levels up to :
  50.0000 ppm in the flavor.
safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Carcinogenic Potency Database :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
1-methoxy-4-prop-2-enylbenzene
(EINECS) number :205-427-8
RTECS :BZ8225000 for cas# 140-67-0
chemidplus :000140670
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :140-67-0
dtp/nci :404113
references :
 
1-methoxy-4-prop-2-enylbenzene
fl. number :04.011
jecfa number :1789
NIST Chemistry WebBook :37154275
pubchem :151963
Flavornet :140-67-0
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
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
1-methoxy-4-prop-2-enylbenzene
para-methoxyallyl benzene
 methyl chavicol
soluble in :
 alcohol
 water, 178 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetanisoleFL/FR
6-acetoxydihydrotheaspiraneFL/FR
alpha-amyl cinnamyl formateFL/FR
 amyl furoateFL/FR
(E)-anetholFL/FR
 anise indeneFR
 anise oilFL/FR
 anise oleoresinFL
 anise seed oilFL/FR
 anise seed oil starFL/FR
 anise seed oil star terpenelessFL/FR
para-anisyl methyl ketoneFL/FR
para-anisyl phenyl acetateFL/FR
para-anisyl propanalFR
 anisyl propanal / methyl anthranilate schiff's baseFR
 autumn carboxylateFR
 basil absolute sweetFL/FR
 basil oilFL/FR
 basil oil CO2 sweetFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 birch oil sweet americaFL/FR
isobutyl angelateFL/FR
isobutyl heptanoateFL/FR
isobutyl methyl ketoneFL/FR
isobutyl quinolineFR
2-sec-butyl thiazoleFL/FR
4-butyl thiazoleFL
2-butyl-3-methyl pyrazineFL
 cajuput oil vietnamFL/FR
alpha-campholenic aldehydeFL/FR
 carrot leaf oilFR
 carrot seed oilFL/FR
 carrot seed oil spainFR
 carrot weed oilFL/FR
 chamomile oilFL/FR
 cinnamaldehyde dimethyl acetalFL/FR
 cinnamyl alcoholFL/FR
 cinnamyl formateFL/FR
 clausena anisata hook. f. leaf oil 
 coriander oleoresinFL
(-)-cubenol 
 cumin seed absoluteFL/FR
 cuminaldehydeFL/FR
 currant bud absolute blackFL/FR
isocyclogeraniolFR
 dehydro-ar-ionene 
 dihydroanetholFL/FR
isodihydrolavandulolCS
isodihydrolavandulyl acetateCS
 dihydrorose oxideFR
 dill weed oilFL/FR
 dill weed oil cubaFL/FR
 dill weed oil reunionFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl benzyl carbinyl formateFL/FR
para-alpha-dimethyl styreneFL/FR
2,4-dimethyl-3-cyclohexene-1-methanolFR
 dipentene terpene hydrocarbon byproductsFR
 elder flowers absoluteFR
 ethyl 4-pentenoateFL/FR
4-ethyl anisoleFL
 ethyl para-anisateFL/FR
 ethyl sorbateFL/FR
 fennel absolute sweetFL/FR
 fennel flower oil bitter lithuania 
 fennel oleoresin sweetFL/FR
 fennel seed oilFL/FR
 fennel seed oil bitter lithuaniaCS
 fig leaf absoluteFL
 floral nitrileFR
 geranium oilFL/FR
 geranium oil africaFL/FR
 geranium oil egyptFL/FR
 guaiyl acetateFL/FR
 hawthorn acetateFR
 heptanalFL/FR
 heptanolFL/FR
 herbal cyclohexaneFR
 herbal dioxaneFR
 herbal ethanoneFR
 herbal heptaneFR
 herbal undecanolFR
(E,E)-2,4-hexadien-1-alFL
(E,E)-2,4-hexadien-1-ol 
(E)-4-hexen-1-olFL
(Z)-4-hexen-1-olFL/FR
3-hexen-1-yl 2-methyl butyrateFL/FR
 hexyl hexanoateFL/FR
 hop absoluteFL/FR
 hop oilFL/FR
 hyssop oilFL/FR
 ivy leaf absoluteFR
 linalyl formateFL/FR
 linalyl octanoateFL/FR
 lychee mercaptan acetateFL/FR
 menthadienyl formateFR
laevo-menthyl acetateFL/FR
2'-methoxyacetophenoneFL/FR
bis(methyl thio) methaneFL
(E)-6-methyl-3-hepten-2-oneFL/FR
 mistletoe absolute 
 neryl formateFL/FR
 nonisyl formateFR
 ocimene quintoxideFL/FR
2-octanolFL/FR
(E)-2-octen-1-alFL/FR
3-octen-1-yl acetateFL/FR
 patchouli ethanoneFR
2-pentyl cyclopentanoneFR
 perillaldehydeFL/FR
2-phenyl propyl alcoholFL/FR
 phenyl propyl phenyl acetateFL/FR
isophytolFL/FR
 piperitenone oxideFL
 piperitoneFL/FR
 powdery ketoneFL
2-propyl thiazoleFL
isopulegolFL/FR
 reseda absoluteFR
 rose absoluteFL/FR
 rose pyranFR
 rosemary absoluteFL/FR
 sassafras acetateFR
 seaweed absoluteFL/FR
 tagete flower oil rwandaFL/FR
 tagete oilFL/FR
 tagete oil CO2 extractFL/FR
 tansy flower oil canadaFR
 tansy flower oil dutchFR
 tansy oilFR
 theaspiraneFL/FR
 thioguaiacolFL
alpha-thujene 
 thyme absoluteFL/FR
(E)-tiglic aldehydeFL/FR
 timber dioxolaneFR
 treemoss absoluteFR
 tricyclodecyl acetateFR
 tropical indeneFR
 viridiflorolFL/FR
 wormwood oilFL/FR
 zingeroneFL/FR
potential uses :
 anise
 basil
 bay
 cherry
 chypre
 fennel
 fern fougere
 green
 herbal
 licorice
 rootbeer
 topnotes
 vanilla
 woody
 ylang ylang cananga
natural occurrence in :    note
 anise oil S
data pageanise seed oil colombia @ 2.22% S
data pageanise seed oil star china @ 0.57% S
data pagebasil absolute sweet @ 11.23% S
data pagebasil flower oil sweet @ 85.52% S
data pagebasil leaf oil sweet (ocimum basilicum) @ 84.69% S
 basil oil S
data pagebasil oil CO2 sweet @ 11.40% S
data pagebasil oil sweet @ 0.68% S
data pagebasil oil sweet egypt @ 81.10% S
data pagebasil oil sweet poland @ 8.68% S
data pagebay leaf oil @ 0.03-0.05% S
data pagebay leaf oil anise @ 32.8% S
data pagebay leaf oil clove @ 0.1% S
data pagebay leaf oil lemon @ 0.2% S
data pagecascarilla bark oil @ 0.01% S
data pagecedarwood oil china @ 0.70% S
data pagechampaca concrete @ 0.20% S
data pageclary sage oil greece @ trace% S
data pageclary sage oil sardinia @ 0.10% S
data pageclausena anisata hook. f. leaf oil @ 0.00-0.22% S
data pageclocimum oil india @ 4.95% S
data pagecrithmum maritimum l. oil turkey @ 3.40% S
data pagecumin seed oil turkey @ trace% S
 estragon oil S
data pageestragon oil @ 86.4% S
data pagefennel absolute sweet @ 65.30% S
data pagefennel flower oil bitter lithuania @ 2.73% S
 fennel oil S
data pagefennel seed oil bitter lithuania @ 1.70% S
data pagefennel seed oil bitter spain @ 48.60% S
data pagehyssop oil CO2 extract @ 0.5% S
data pagelaurel leaf oil turkey @ <0.10% S
data pagemangrove bark red oil cuba @ 0.20% S
data pagemarjoram oil sweet egypt @ 2.56% S
data pageocimum gratissimum l. oil brazil @ trace% S
data pagepimenta leaf oil @ 0.09% S
data pagerue oil china @ 0.10% S
data pagesage oil lithuania @ 0.20% S
data pagesnake root oil canada @ 0.10% S
data pagevalerian root oil CO2 extract china @ 0.12% S

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