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| IUPAC name : | pentyl benzoate |
| InChI : | InChI=1/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 |
| InChIKey : | QKNZNUNCDJZTCH-UHFFFAOYAC |
| SMILES : | CCCCCOC(=O)C1=CC=CC=C1 |
| cas number : | 2049-96-9 |
| (EINECS) number : | 218-077-6 |
| beilstein number : | 2046708 |
| coe number : | 2307 |
| fl. number : | 09.825 |
| molar refractivity : | 56.55 ± 0.3 cm3 |
| parachor : | 471.2 ± 4.0 cm3 |
| index of refraction : | 1.496 ± 0.02 |
| surface tension : | 35.2 ± 3.0 dyne/cm |
| density : | 0.994 ± 0.06 g/cm3 |
| polarizability : | 22.42 ± 0.5 10-24cm3 |
| XlogP : | 3.90 |
| XlogP3 : | 4.40 |
| molecular weight : | 192.2542400 (IUPAC) |
| formula : | C12 H16 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2916.31.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Fontarome : | N-AMYL BENZOATE
Odor: Balsamic, mild, sweet, slightly musky |
| Grau Aromatics : | AMYL-BENZOATE (n-AMYL-BENZOATE)
NI, Kosher |
| Inoue : | AMYL BENZOATE
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| Penta : | amyl benzoate
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| TCI AMERICA : | Amyl Benzoate
>98.0%(GC) |
| Vigon : | Amyl Benzoate
FCC Mixed Isomers 35/65 Odor: PUNGENT, FRUIT-LIKE. |
organoleptics :
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| odor type : | floral |
| odor strength : | medium |
odor description : at 100.00 %. | floral green musky amber balsam |
| substantivity : | 96 Hour(s) |
properties :
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| appearence : | colorless to pale yellow clear liquid |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.98600 to 0.99200 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.205 to 8.254
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| refractive index : | 1.49200 to 1.49500 @ 20.00 °C.
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| boiling point : | 268.00 to 269.00 °C. @ 760.00 mm Hg
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| acid value : | 1.00 max. KOH/g
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| vapor pressure : | 0.02670 mm/Hg @ 20.00 °C. |
| flash point : | 248.00 °F. TCC ( 120.00 °C. )
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| logP (o/w) : | 4.32 |
safety :
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| most important hazard(s) : | None - None found. |
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S 02 - Keep out of the reach of children. S 24/25 - Avoid contact with skin and eyes. S 36 - Wear suitable protective clothing.
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| Oral Toxicity(LD50) : |
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Oral-Rat 6330.00 mg/kg
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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) : | 1.10 (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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| limits in the finished product for - "leave on the skin contact" : |
| | 0.5000 % Recommendation.
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| limits in the finished product for - "wash off the skin contact" : |
| | 0.5000 % Recommendation.
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| limits in the finished product for - "no skin contact" : |
| | 6.0000 % Recommendation.
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| recommendation for amyl benzoate usage levels up to : |
| | 6.0000 % 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) : | - | - |
| 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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| | pentyl benzoate
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| (EINECS) number : | 218-077-6 |
| RTECS : | DH6276000 for 2049-96-9 |
| chemidplus : | 002049969 |
| EPA Substance Registry Services : | 2049-96-9 |
references :
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| | pentyl benzoate
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| fl. number : | 09.825 |
| NIST Chemistry WebBook : | 1913599215 |
| pubchem : | 159555 |
Cosmetics :
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| Cosmetic uses : |
antimicrobial agents
masking agents
solvents
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other :
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| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |