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| IUPAC name : | (4-propan-2-ylphenyl)methyl acetate |
| InChI : | InChI=1/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3 |
| InChIKey : | QBCRVYRADYXNOW-UHFFFAOYAA |
| SMILES : | CC(C)C1=CC=C(C=C1)COC(=O)C |
| cas number : | 59230-57-8 |
| (EINECS) number : | 261-671-5 |
| beilstein number : | 1950785 |
| fl. number : | 09.611 |
| molar refractivity : | 56.39 ± 0.3 cm3 |
| parachor : | 463.4 ± 4.0 cm3 |
| index of refraction : | 1.498 ± 0.02 |
| surface tension : | 33.7 ± 3.0 dyne/cm |
| density : | 0.999 ± 0.06 g/cm3 |
| polarizability : | 22.35 ± 0.5 10-24cm3 |
| XlogP : | 3.40 |
| molecular weight : | 192.2542400 (IUPAC) |
| formula : | C12 H16 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.39.9050 |
| fda reg : | unspecified |
Suppliers :
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| John D. Walsh : | Cuminyl Acetate
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| Penta : | cuminyl acetate
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organoleptics :
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| odor type : | herbal |
| odor strength : | medium |
odor description :¹ at 100.00 %. | fresh fruity sweet herbal bergamot |
| odor sample from : | International Flavors & Fragrances Inc. |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 95.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.99800 to 1.00400 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.304 to 8.354
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| specific gravity : | 0.99300 to 1.00100 @ 20.00 °C.
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| pounds per gallon - calc. : | 8.272 to 8.339
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| refractive index : | 1.49400 to 1.50000 @ 20.00 °C.
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| boiling point : | 250.00 to 253.00 °C. @ 760.00 mm Hg
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| flash point : | > 212.00 °F. TCC ( > 100.00 °C. )
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| logP (o/w) : | 3.27 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 22 - Harmful if swallowed. S 02 - Keep out of the reach of children. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 36 - Wear suitable protective clothing. S 46 - If swallowed, seek medical advice immediately and show this container or label.
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| Oral Toxicity(LD50) : |
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Oral-Rat 1450.00 mg/kg (Moreno, 1978i)
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit >5000.00 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) : | 0.012 (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 cuminyl acetate usage levels up to : |
| | 2.0000 % 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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| WGK Germany : | 2 |
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| | (4-propan-2-ylphenyl)methyl acetate
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| (EINECS) number : | 261-671-5 |
| chemidplus : | 059230578 |
| EPA Substance Registry Services : | 59230-57-8 |
references :
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| | (4-propan-2-ylphenyl)methyl acetate
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| fl. number : | 09.611 |
| NIST Chemistry WebBook : | 3123640503 |
| pubchem : | 678399 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1992)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |