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| IUPAC name : | ethyl 4-hydroxy-3-methoxybenzoate |
| InChI : | InChI=1/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3 |
| InChIKey : | MWAYRGBWOVHDDZ-UHFFFAOYAS |
| SMILES : | CCOC(=O)C1=CC(=C(C=C1)O)OC |
| cas number : | 617-05-0 |
| (EINECS) number : | 210-503-9 |
| beilstein number : | 2100025 |
| coe number : | 2302 |
| fl. number : | 09.798 |
| molar refractivity : | 51.21 ± 0.3 cm3 |
| parachor : | 423.5 ± 4.0 cm3 |
| index of refraction : | 1.528 ± 0.02 |
| surface tension : | 42.1 ± 3.0 dyne/cm |
| density : | 1.180 ± 0.06 g/cm3 |
| polarizability : | 20.30 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| molecular weight : | 196.1998800 (IUPAC) |
| formula : | C10 H12 O4 |
| BioActivity Analysis : | 74200 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Fontarome : | ETHYL VANILLATE
Odor: Warm floral, phenolic, long lasting |
| Inoue : | ETHYL VANILLATE
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| Penta : | ethyl vanillate
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organoleptics :
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| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description¹ : at 100.00 %. | phenolic burnt guaiacol smoky powdery metallic |
| odor sample from : | Fontarome USA |
properties :
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| appearence : | white powder |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| melting point : | 42.00 to 44.00 °C. @ 760.00 mm Hg
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| boiling point : | 291.00 to 293.00 °C. @ 760.00 mm Hg
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| flash point : | 252.00 °F. TCC ( 122.22 °C. )
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| logP (o/w) : | 2.31 |
safety :
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| Oral Toxicity(LD50) : |
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intravenous-Mouse 56.00 mg/kg
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| Dermal Toxicity(LD50) : |
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Subcutaneous-Rat 2000.00 mg/kg
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| Inhalation Toxicity(LC50) : |
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Not determined
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safety in use :
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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 0.024 (μg/capita/day) |
| modified Theoretical Added Maximum Daily Intake (mTAMDI) : | 3900 (μg/person/day) |
| Threshold of concern : | 1800 (μg/person/day) |
| Structure Class : | I |
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| recommendation for ethyl vanillate fragrance usage levels up to : |
| | 1.0000 % in the fragrance concentrate.
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| Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i). |
| Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm. |
| | average usage mg/kg | maximum usage mg/kg |
| Dairy products, excluding products of category 02.0 (01.0) : | 7.00000 | 35.00000 |
| Fats and oils, and fat emulsions (type water-in-oil) (02.0) : | 5.00000 | 25.00000 |
| Edible ices, including sherbet and sorbet (03.0) : | 10.00000 | 50.00000 |
| Processed fruit (04.1) : | 7.00000 | 35.00000 |
| Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : | - | - |
| Confectionery (05.0) : | 10.00000 | 50.00000 |
| Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : | 5.00000 | 25.00000 |
| Bakery wares (07.0) : | 10.00000 | 50.00000 |
| Meat and meat products, including poultry and game (08.0) : | 2.00000 | 10.00000 |
| Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : | 2.00000 | 10.00000 |
| Eggs and egg products (10.0) : | - | - |
| Sweeteners, including honey (11.0) : | - | - |
| Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : | 5.00000 | 25.00000 |
| Foodstuffs intended for particular nutritional uses (13.0) : | 10.00000 | 50.00000 |
| Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : | 5.00000 | 25.00000 |
| Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : | 10.00000 | 50.00000 |
| Ready-to-eat savouries (15.0) : | 20.00000 | 100.00000 |
| Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : | 5.00000 | 25.00000 |
safety references :
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| European Food Safety Athority(efsa) : | Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies... |
| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
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| | ethyl 4-hydroxy-3-methoxybenzoate |
| (EINECS) number : | 210-503-9 |
| chemidplus : | 000617050 |
| EPA Substance Registry Services : | 617-05-0 |
| dtp/nci : | 8513 |
references :
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| | ethyl 4-hydroxy-3-methoxybenzoate |
| fl. number : | 09.798 |
| NIST Chemistry WebBook : | 428217991 |
| pubchem : | 155351 |
| Flavornet : | 617-05-0 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (2006)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |