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| IUPAC name : | 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl butanoate |
| InChI : | InChI=1/C14H24O2/c1-5-6-13(15)16-14(3,4)12-9-7-11(2)8-10-12/h7,12H,5-6,8-10H2,1-4H3 |
| InChIKey : | LWKWNIYBQLKBMQ-UHFFFAOYAM |
| SMILES : | CCCC(=O)OC(C)(C)C1CCC(=CC1)C |
| cas number : | 2153-28-8 |
| (EINECS) number : | 218-445-6 |
| fema number : | 3049 |
| coe number : | 278 |
| jecfa number : | 370 |
| fl. number : | 09.052 |
| molar refractivity : | 65.84 ± 0.3 cm3 |
| parachor : | 564.8 ± 6.0 cm3 |
| index of refraction : | 1.467 ± 0.02 |
| surface tension : | 32.2 ± 3.0 dyne/cm |
| density : | 0.946 ± 0.06 g/cm3 |
| polarizability : | 26.10 ± 0.5 10-24cm3 |
| XlogP : | 3.90 |
| molecular weight : | 224.3391600 (IUPAC) |
| formula : | C14 H24 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | 2915.60.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Fleurchem : | terpinyl butyrate
natural |
| Fontarome : | ALPHA-TERPINYL BUTYRATE
Odor: Characteristic, rosemary-like, acrid, fruity, balsamic undernote |
| Inoue : | TERPINYL BUTYRATE
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| Penta : | terpinyl butyrate
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| SAFC Global® : | Terpinyl butyrate
≥95% (mixture of isomers) Odor: apple |
| Vigon : | Terpinyl Butyrate
Odor: BALSAMIC-FLORAL, SWEET AND FRUITY |
organoleptics :
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| odor type : | balsamic |
| odor strength : | medium |
odor description: at 100.00 %. | sour rosemary fruity balsam |
taste description:
| bittersweet plum |
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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| equivalence factor for assay : | 112.17 |
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.93800 @ 25.00 °C.
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| specific gravity : | 0.96200 to 0.96800 @ 15.50 °C.
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| pounds per gallon - calc. : | 8.005 to 8.055
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| refractive index : | 1.46300 to 1.46800 @ 20.00 °C.
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| boiling point : | 244.00 to 246.00 °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) : | 4.73 |
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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| 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) : | 5.10 (μg/capita/day) |
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| recommendation for terpinyl butyrate fragrance usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for terpinyl butyrate flavor usage levels up to : |
| | 210.0000 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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| | 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl butanoate |
| (EINECS) number : | 218-445-6 |
| chemidplus : | 002153288 |
| EPA Substance Registry Services : | 2153-28-8 |
references :
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| | 2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl butanoate |
| fl. number : | 09.052 |
| jecfa number : | 370 |
| NIST Chemistry WebBook : | 1270937583 |
| pubchem : | 203829 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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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 |