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| IUPAC name : | propyl hexanoate |
| InChI : | InChI=1/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3 |
| InChIKey : | HTUIWRWYYVBCFT-UHFFFAOYAY |
| SMILES : | CCCCCC(=O)OCCC |
| cas number : | 626-77-7 |
| (EINECS) number : | 210-963-0 |
| fema number : | 2949 |
| coe number : | 311 |
| jecfa number : | 161 |
| fl. number : | 09.061 |
| molar refractivity : | 45.51 ± 0.3 cm3 |
| parachor : | 414.9 ± 4.0 cm3 |
| index of refraction : | 1.418 ± 0.02 |
| surface tension : | 27.8 ± 3.0 dyne/cm |
| density : | 0.876 ± 0.06 g/cm3 |
| polarizability : | 18.04 ± 0.5 10-24cm3 |
| XlogP : | 3.00 |
| molecular weight : | 158.2380200 (IUPAC) |
| formula : | C9 H18 O2 |
| pherobase floral: | view |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.90.8000 |
| fda reg : | 172.515 |
Suppliers :
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| Advanced Biotech : | propyl caproate
98% min. natural |
| Cargill : | n-PROPYL HEXANOATE (EU NAT)
Odor: Wine, Cheese |
| Cargill : | n-PROPYL HEXANOATE
natural, Kosher Odor: Wine, Cheese |
| Fontarome : | PROPYL HEXANOATE (CAPROATE)
Odor: Ether-like odor with a pineapple-blackberry undertone |
| Frutarom : | NATURAL PROPYL HEXANOATE
≥90.00%, natural, Kosher Odor: Fresh, Fruity, Green, Pineapple, Sweet Suggested Uses: Alcoholic Beverages, Apple, Blackberry, Cheese, Citrus Fruits, Plum, Soft Fruits, Tropical Fruits |
| Frutarom : | PROPYL HEXANOATE (PROPYL CAPROATE)
≥99.00%, NI, Kosher Odor: Fresh, Fruity, Green, Pineapple, Sweet Suggested Uses: Alcoholic Beverages, Cheese, Citrus Fruits, Pineapple, Plum, Soft Fruits, Tropical Fruits |
| Grau Aromatics : | PROPYL-CAPROATE (PROPYL-HEXANOATE)
NI, Kosher |
| Penta : | propyl hexanoate
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| Penta : | propyl hexanoate
natural |
| SAFC Global® : | Propyl hexanoate
≥98% Odor: cheese; wine-like |
| SAFC Global® : | Propyl hexanoate
≥90%, natural, Kosher Odor: cheese; wine-like |
| Vigon : | Propyl Caproate
Natural |
organoleptics :
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| odor type : | fruity |
| odor strength : | medium , recommend smelling in a 10.00 % solution or less |
odor description: at 10.00 % in dipropylene glycol. | sweet fruity juicy pineapple green tropical |
odor description:
| Sweet, fruity, juicy, pineapple, green and tropical Mosciano, Gerard P&F 17, No. 6, 41, (1992) |
taste description: at 50.00 ppm. | Pineapple, fruity, sweet, tropical, fresh green and juicy Mosciano, Gerard P&F 17, No. 6, 41, (1992) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 98.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.86100 to 0.86900 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.164 to 7.231
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| refractive index : | 1.39400 to 1.42400 @ 20.00 °C.
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| melting point : | -69.00 to -68.00 °C. @ 760.00 mm Hg
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| boiling point : | 184.00 to 187.00 °C. @ 760.00 mm Hg
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| boiling point : | 84.00 to 85.00 °C. @ 20.00 mm Hg
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| vapor pressure : | 2.00000 mm/Hg @ 43.00 °C. |
| vapor density : | 5.4 ( Air = 1 ) |
| flash point : | 125.00 °F. TCC ( 51.67 °C. )
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| logP (o/w) : | 3.32 |
safety :
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| most important hazard(s) : | Xi - Irritant |
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R 10 - Flammable. R 36/37/38 - Irritating to eyes, respiratory system, and skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. 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 37/39 - Wear suitable gloves and eye/face protection.
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| Oral Toxicity(LD50) : | |
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Not determined
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| Dermal Toxicity(LD50) : | |
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Not determined
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| Inhalation Toxicity(LC50) : | |
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Not determined
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safety in use :
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| Category : | flavor and fragrance agents |
| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 14.00 (μg/capita/day) |
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| recommendation for propyl hexanoate fragrance usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for propyl hexanoate flavor usage levels up to : |
| | 50.0000 ppm in the flavor.
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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 |
| WISER : | UN 3272 |
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| WGK Germany : | 3 |
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| | propyl hexanoate |
| (EINECS) number : | 210-963-0 |
| chemidplus : | 000626777 |
| EPA Substance Registry Services : | 626-77-7 |
| dtp/nci : | 53784 |
references :
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| | propyl hexanoate |
| fl. number : | 09.061 |
| jecfa number : | 161 |
| NIST Chemistry WebBook : | 1139031131 |
| pubchem : | 155616 |
| Flavornet : | 626-77-7 |
other :
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| VCF-Online: | VCF Volatile Compounds in Food |
| FDA Everything Added to Food in the United States (EAFUS) | View |