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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 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | 172.515 |
Suppliers :
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| Berje : | Methyl Chavicol Ex Anise
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| Berje : | Methyl Chavicol Ex Basil
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| 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 |
| Penta : | estragole
natural |
| Penta : | methyl chavicol
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| Polarome : | METHYL CHAVICOL
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| Robertet : | Estragol (methyl chavicol/4-allylanisole)
naturel |
| Sigma-Aldrich-SAFC : | 4-Allylanisole
≥98%, FCC, Kosher Odor: alcohol; green; herbaceous; minty; sweet; vanilla |
| Takasago : | Estragole
≥98% as Estragole Odor: Sweet-herbaceous Anise-Fennel type |
| Vigon : | Estragole Methyl Chavicol
FCC |
organoleptics :
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| odor type : | anisic |
| odor strength : | medium |
odor description :¹ at 10.00 % in propylene glycol. | sweet sassafrass anise spice green herbal fennel |
| odor sample from : | SCM Glidco Organics |
| substantivity : | 8 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.96500 to 0.97500 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.030 to 8.113
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| refractive index : | 1.52100 to 1.52500 @ 20.00 °C.
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| boiling point : | 215.00 to 216.00 °C. @ 760.00 mm Hg
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| boiling point : | 97.00 to 97.50 °C. @ 12.00 mm Hg
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| vapor pressure : | 0.11000 mm/Hg @ 25.00 °C. |
| vapor density : | 5.9 ( Air = 1 ) |
| flash point : | 178.00 °F. TCC ( 81.11 °C. )
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| logP (o/w) : | 3.47 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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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
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| Human experience : | 3 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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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
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 mg/kg FCTXAV 14,603,1976
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| recommendation for estragole usage levels up to : |
| | not for fragrance use.
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| recommendation for estragole usage levels up to : |
| | 50.0000 ppm in the flavor.
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safety references :
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| 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 |
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| WGK Germany : | 3 |
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| | 1-methoxy-4-prop-2-enylbenzene
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| (EINECS) number : | 205-427-8 |
| RTECS : | BZ8225000 for 140-67-0 |
| chemidplus : | 000140670 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 140-67-0 |
| dtp/nci : | 404113 |
references :
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| | 1-methoxy-4-prop-2-enylbenzene
|
| fl. number : | 04.011 |
| jecfa number : | 1789 |
| NIST Chemistry WebBook : | 37154275 |
| pubchem : | 151963 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1986)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |