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| IUPAC Name - | hexyl hexanoate |
| InChI - | InChI=1/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 |
| InChIKey - | NCDCLPBOMHPFCV-UHFFFAOYAI |
| SMILES - | CCCCCCOC(=O)CCCCC |
| CAS Number : | 6378-65-0 |
| (EINECS) Number : | 228-952-4 |
| Beilstein Number : | 1762037 |
| FEMA Number : | 2572 |
| COE Number : | 316 |
| Molar Refractivity : | 59.41 ± 0.3 cm3 (est) |
| Parachor : | 534.3 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.429 ± 0.02 (est) |
| Surface Tension : | 29.0 ± 3.0 dyne/cm (est) |
| Density : | 0.870 ± 0.06 g/cm3 (est) |
| Polarizability : | 23.55 ± 0.5 10-24cm3 (est) |
| XlogP : | 4.70 (est) |
| Molecular Weight : | 200.3177600 (IUPAC) (PT) (112) |
| Formula : | C12 H24 O2 |
| Pherobase Floral: | view |
| NMR Predictor : | Predict |
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| Category : | flavor and fragrance agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | Hexyl hexanoate.
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| Fl@vouring Number : | 09.066
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| FDA Mainterm : | HEXYL HEXANOATE. |
| FDA Regulation. : | FDA PART 172 -- FOOD ADDITIVES PERMITTED FOR DIRECT ADDITION TO FOOD FOR HUMAN CONSUMPTION Subpart F--Flavoring Agents and Related Substances Sec. 172.515 Synthetic flavoring substances and adjuvants.
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Suppliers :
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| Advanced Biotech : | hexyl caproate
98% min. natural |
| Bell : | Hexyl Caproate
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| Cargill : | HEXYL CAPROATE
natural, Kosher Odor: Fresh Vegetable, Fruity |
| Fontarome : | HEXYL CAPROATE (HEXANOATE)
Odor: Fatty odor with burnt undertones |
| Frutarom : | HEXYL CAPROATE (HEXYL HEXANOATE)
≥99.00%, NI, Kosher Odor: Fresh, Fruity, Green Grassy, Herbal Suggested Uses: Hard Fruits, Melon, Passion Fruit, Pear, Soft Fruits, Tomato, Vegetables |
| Grau Aromatics : | HEXYL-CAPROATE (HEXYL-HEXANOATE)
NI, Kosher |
| Inoue : | HEXYL HEXANOATE
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| Moellhausen : | hexyl hexanoate
99% min. nature identical kosher |
| Mooreganics : | Hexyl Hexanoate (Caproate)
Natural (Organic Compliant) Odor: HERBACEOUS |
| Penta : | hexyl caproate
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| SAFC Global® : | Hexyl hexanoate
≥97%, FG, Kosher Odor: green; herbaceous; fruity; vegetable |
| Ungerer : | Hexyl Caproate
(Hexyl Hexanoate) |
| Vigon : | Hexyl Caproate
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| Vigon : | Hexyl Caproate
Natural Odor: Herbal fresh cut grass |
Organoleptics :
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| Odor Type : | green |
| Odor Strength : | high , recommend smelling in a 10.00 % solution or less |
Odor Description: at 10.00 % in dipropylene glycol. | herbal fresh cut grass vegetable fruity |
Odor Description:
| Green, sweet, waxy, fruity with tropical and berry notes Mosciano, Gerard P&F 15, No. 1, 19, (1990) |
Taste Description: at 40.00 ppm. | Sweet, fruity and green with tropical notes Mosciano, Gerard P&F 15, No. 1, 19, (1990) |
Properties :
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| Appearence : | colorless clear oily liquid |
| Assay : | 97.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| Specific Gravity : | 0.85500 to 0.86300 @ 25.00 °C.
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| Pounds per Gallon - est. : | 7.114 to 7.181
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| Refractive Index : | 1.42100 to 1.42900 @ 20.00 °C.
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| Melting Point : | -55.00 °C. @ 760.00 mm Hg
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| Boiling Point : | 245.00 to 246.00 °C. @ 760.00 mm Hg
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| Boiling Point : | 84.00 to 86.00 °C. @ 3.00 mm Hg
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| Vapor Density : | 6.8 ( Air = 1 ) |
| Flash Point : | 211.00 °F. TCC ( 99.44 °C. )
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| logP (o/w) : | 4.79 |
Safety :
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| Most important hazard(s) : | Xi - Irritant |
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R 36/38 - Irritating to skin and eyes. S 02 - Keep out of the reach of children. 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 : | 1 % solution: no irritation or sensitization. |
| 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) : | 150.00 (μg/capita/day) |
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| Recommendation for hexyl hexanoate fragrance usage levels up to : |
| | 2.0000 % in the fragrance concentrate.
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| Recommendation for hexyl hexanoate flavor usage levels up to : |
| | 40.0000 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 |
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| WGK Germany : | 2 |
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| | hexyl hexanoate |
| dtp/nci : | 53799 |
| (EINECS) Number : | 228-952-4 |
| Chemidplus : | 006378650 |
| EPA Substance Registry Services : | 6378-65-0 |
| RTECS : | MO8385000 for cas# 6378-65-0 |
References :
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| | hexyl hexanoate |
| NIST Chemistry WebBook : | 3223926081 |
| Pubchem : | 165472 |
| Flavornet : | 6378-65-0 |
Cosmetics :
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| Cosmetic Uses : |
perfuming agents
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Other :
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| CosIng : | cosmetic data |
| FDA Everything Added to Food in the United States (EAFUS) | View |
| Export Tariff Code : | 2915.90.8000 |
| FMA : | listed |
| RIFM : | listed |
| VCF-Online: | VCF Volatile Compounds in Food |