(E)-anethol
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IUPAC name :1-methoxy-4-[(E)-prop-1-enyl]benzene
InChI :InChI=1/C10H12O/c1-3-4-9-5-7-10(11-2)8-6-9/h3-8H,1-2H3/b4-3+
InChIKey :RUVINXPYWBROJD-ONEGZZNKBR
SMILES :C\C=C\C1=CC=C(C=C1)OC
cas number :4180-23-8
(EINECS) number :224-052-0
beilstein number :0636190
fema number :2086
coe number :183
jecfa number :217
fl. number :04.010
molar refractivity :48.82 ± 0.3 cm3
parachor :366.9 ± 4.0 cm3
index of refraction :1.545 ± 0.02
surface tension :31.8 ± 3.0 dyne/cm
density :0.959 ± 0.06 g/cm3
polarizability :19.35 ± 0.5 10-24cm3
XlogP : 3.40
XlogP3 : 3.30
molecular weight : 148.2016800 (IUPAC)
formula :C10 H12 O
BioActivity Analysis :125981
NMR Predictor :Predict
 
 
export tariff code :2909.30.9090
fda reg :182.60
Suppliers :
Advanced Biotech :anethol
99% min. (trans) natural
Odor:  Anise, Licorice
Berje :Anethole
Natural
Berje :Anethole
Synthetic
Citrus and Allied Essences :anethol
21/22 FCC
Citrus and Allied Essences :anethole
FCC (natural)
Fleurchem :anethole USP
Fleurchem :anethole
natural
IFF :Anethole 21/22
≥99% (trans isomer)
Odor:  Sweet, warm, anis, herbal.
IFF :Anethole USP
≥99% (trans isomer)
Odor:  Sweet, warm, anise, herbal.
John D. Walsh :Anethol
USP
Mane :anethol B21
(ex Star anise)
Moellhausen :(E)-anethol
99% min. natural kosher
Odor:  warm, herbaceous, strong
Flavor:  sweet, anise, licorice
Penta :anethole
Penta :anethole
natural
Robertet :ANETHOL
Pur & Nat
Sigma-Aldrich-SAFC :trans-Anethole
≥99%, FCC, Kosher
Odor:  anise; spicy; sweet
Symrise :Anethol supra 21.5° C
Takasago :Anethole 21/22 USP Extra
≥99%, (Natural)
Odor:  Very sweet, herbaceous-warm.
Takasago :Anethole 21/22
≥98.5%, USP (Synthetic)
Odor:  Very sweet, herbaceous-warm.
Vigon :Anethole
Natural
organoleptics :
odor type :anisic
odor strength :high ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in dipropylene glycol.  		sweet anise licorice mimosa
odor sample from :CA Aromatics Company Inc.
substantivity :20 hour(s) at 100.00 %
properties :
appearence :white colorless crystals
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.98300 to 0.98800 @ 25.00 °C.
pounds per gallon - calc. : 8.180 to 8.221
specific gravity :0.98400 to 0.99100 @ 20.00 °C.
pounds per gallon - calc. : 8.197 to 8.256
refractive index :1.55700 to 1.56200 @ 20.00 °C.
optical rotation :-2.00 to +2.00
melting point : 21.00 to 23.00 °C. @ 760.00 mm Hg
boiling point : 234.00 to 237.00 °C. @ 760.00 mm Hg
flash point : 195.00  °F.  TCC  ( 90.56 °C. )
logP (o/w) : 3.39
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.
safety :
most important hazard(s) :Xi - Irritant
  R 43 - May cause sensitisation by skin contact.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 24 - Avoid contact with skin.
S 36 - Wear suitable protective clothing.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) :
  Oral-Rat    2090.00  mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Intraperitoneal-Rat    900.00  mg/kg
Therapie. Vol. 22, Pg. 309, 1967.

Oral-Mouse    3050.00  mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Intraperitoneal-Mouse    650.00  mg/kg
Therapie. Vol. 22, Pg. 309, 1967.

Oral-Guineapig    2167.00  mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Dermal Toxicity(LD50) :
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
 
recommendation for (E)-anethol usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for (E)-anethol usage levels up to :
  1500.0000 ppm in the flavor.
safety references :
msds :msds
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Toxicology Citations :Search
Carcinogenic Potency Database :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 1-methoxy-4-[(E)-prop-1-enyl]benzene
(EINECS) number :224-052-0
RTECS :BZ9275000 for 4180-23-8
chemidplus :004180238
EPA Substance Registry Services :4180-23-8
dtp/nci :209529
references :
 1-methoxy-4-[(E)-prop-1-enyl]benzene
fl. number :04.010
jecfa number :217
NIST Chemistry WebBook :1365122448
pubchem :162983
Cosmetics :
Cosmetic uses : perfuming agents
other :
reference : Luebke, William tgsc, (1995)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
 C of A
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
trans-anethol
trans-para-anethole
(E)-anise camphor
trans-1-para-anisyl propene
(E)-4-methoxy-1-propenyl benzene
1-methoxy-4-((1E)-1-propenyl) benzene
(E)-1-methoxy-4-(1-propenyl) benzene
1-methoxy-4-[(E)-prop-1-enyl]benzene
(E)-1-methoxy-4-propenyl benzene
(E)-para-methoxy-alpha-phenyl propene
(E)-para-methoxy-beta-methyl styrene
trans-para-methoxy-beta-methyl styrene
(E)-1-para-methoxyphenyl propene
(E)-1-(4-methoxyphenyl) propene
trans-1-(4-methoxyphenyl)-1-propene
trans-1-(para-methoxyphenyl)-1-propene
(E)-para-methoxypropenyl benzene
(E)-1-propene, 1-(4-methoxyphenyl)
(E)-para-propenyl anisole
trans-para-propenyl anisole
(E)-para-propenyl phenyl methyl ether
trans-4-(1-propenyl) anisole
soluble in :
 acetone
 ethyl acetate
 ethyl alcohol, 8 vol. of 80% and 1 vol of 90% alcohol
 paraffin oil
 water, 99 mg/L @ 25C
insoluble in :
 water
stability :
 acid cleaner
 avoid iron drums
 deo stick
 detergent perborate
 fabric softener
 hard surface cleaner
 non-discoloring in most media
 shampoo
 stable in most media
 store in light resistant containers
(odor and/or flavor) blends with :
 acetophenone
 amerinal
isoamyl benzoate
alpha-amyl cinnamaldehyde
isoamyl phenyl acetate
 amyris wood oil
para-anisaldehyde
para-anisyl acetate
para-anisyl alcohol
 benzoin resinoid
 benzyl acetate
 benzyl propionate
 bois de rose oil
 caraway seed oil
 carrot seed oil
 cassia bark oil
 christmas blends
 clove bud oil
 cyclamen aldehyde
gamma-decalactone
 ethyl cinnamate
 ethyl vanillin
 fir balsam absolute
 floral pyranol
 heliotropin
alpha-hexyl cinnamaldehyde
 lavender absolute
laevo-linalool
 linalool oxide
 methyl dihydrojasmonate
 nonanol
(Z)-6-nonen-1-al
 ocean propanal
 patchouli ethanone
3-phenyl propyl alcohol
 santall
 vanillin
(odor and/or flavor) used in :
 absinthe
 anise
 apple blossom
 apricot
 azzaro
 basil
 birch beer
 blueberry
 carnation dianthus oeillet
 cassie acacia farnesiana
 cattle feed
 cheese gouda
 cherry
 clover trefle le'trefle incarnat
 detergents
 fennel
 fern fougere
 gardenia
 gooseberry
 hay new mown hay foin coupe
 heliotrope
 honey miel
 honeysuckle chevrefeuille
 hyacinth jacinthe
 jasmin
 licorice
 lilac lilas syringa
 lily
 magnolia
 metropolis
 mimosa wattle
 mint
 myrrhis odorata
 nut
 pizza
 quince
 rootbeer
 sassafras
 strawberry
 tuberose tubereuse
 tuscany
 vanilla
 violet
 wallflower giroflee
 woody
 ylang ylang cananga
natural occurrence in :
data pageajowan seed oil turkey @ trace%
anise
data pageanise seed oil colombia @ 95.57%
data pageanise seed oil star china @ 87.89%
anise star anise
aniseed
backhousia anisata
data pagebasil flower oil sweet @ 0.01%
data pagebasil leaf oil sweet (ocimum basilicum) @ 0.01%
data pagebay leaf oil anise @ 0.2%
data pagecarrot seed oil @ 0.08%
data pagechampaca concrete @ trace%
clausena anisata hook leaves
data pageclausena anisata hook. f. leaf oil @ 0.00-1.30%
dill
fennel
data pagefennel absolute sweet @ 4.70%
data pagefennel flower oil bitter lithuania @ 52.65%
data pagefennel seed oil bitter lithuania @ 50.10%
data pagefennel seed oil bitter spain @ 28.80%
data pagefennel seed oil sweet @ 87.08%
data pagefoeniculum vulgare piperitum oil @ 0.30%
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 2.50%
data pagehyssop oil @ 0.3%
data pagelaurel leaf oil turkey @ 0.10%
data pagelavender oil @ 0.15%
magnolia salicifolia maxim.
data pagemarjoram oil sweet cyprus @ 0.10-0.50%
data pagemarjoram oil sweet turkey @ 0.01-0.05%
data pagemastic fruit oil @ 0.02%
data pagemastic leaf oil @ trace%
data pagepetitgrain mandarin oil @ 0.03%
data pageplectranthus glandulosus hook f. leaf oil cameroon @ 0.10%
data pagetagete oil CO2 extract @ 9.98%
data pageylang ylang oil @ 0.35%
data pageylang ylang oil CO2 extract @ 0.17%
data pageylang ylang oil I (cananga odorata hook. f. and thomas.) @ 0.19%
data pageylang ylang oil II (cananga odorata hook. f. and thomas.) @ 0.17%
data pageylang ylang oil III @ 0.09%


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