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| IUPAC name : | propan-2-yl octanoate |
| InChI : | InChI=1/C11H22O2/c1-4-5-6-7-8-9-11(12)13-10(2)3/h10H,4-9H2,1-3H3 |
| InChIKey : | WCGIIHOFOFCKSM-UHFFFAOYAU |
| SMILES : | CCCCCCCC(=O)OC(C)C |
| (EINECS) number : | 226-721-2 |
| cas number : | 5458-59-3 |
| coe number : | 10731 |
| fl. number : | 09.608 |
| molar refractivity : | 54.74 ± 0.3 cm3 |
| parachor : | 491.9 ± 4.0 cm3 |
| index of refraction : | 1.425 ± 0.02 |
| surface tension : | 27.9 ± 3.0 dyne/cm |
| density : | 0.870 ± 0.06 g/cm3 |
| polarizability : | 21.70 ± 0.5 10-24cm3 |
| xlogp : | 4.20 |
| molecular weight : | 186.2911800 |
| formula : | C11 H22 O2 |
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| fda reg : | unspecified |
h. number : | unspecified |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium |
odor description :
at 100.00 %. | carao banana coconut |
| properties : | |
| appearence : | colorless clear liquid |
| assay : | 95.00 - 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.85200 - 0.85800 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.089 to 7.139
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| refractive index : | 1.43300 - 1.43900 @ 20.00 °C.
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| melting point : | 12.00 - 13.00 °C. @ 760.00 mm Hg
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| boiling point : | 214.00 - 215.00 °C. @ 760.00 mm Hg
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| logp : | 4.23 |
| safety : | |
| Oral Toxicity(LD50) : |
Not determined
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| Dermal Toxicity(LD50) : |
Not determined
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| Maximised Survey-derived Daily Intakes (MSDI) : | 1.30 (μg/capita/day) |
| modified Theoretical Added Maximum Daily Intake (mTAMDI) : | 3724 (μg/person/day) |
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| flash point ( Deg. F. ) : | 181.00 °F. TCC ( 82.78 °C. )
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| recommendation for isopropyl octanoate usage levels up to : |
| | 5.0000 % 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) |
| | Normal Use Level (mg/kg) | Maximum Use Level (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) : | - | - |
| 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 links : | |
| (EINECS) number : | 226-721-2 |
| chemidplus : | 005458593 |
| epa-srs : | 5458-59-3 |
| dtp/nci : | 23737 |
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| other : | |
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| references : | |
| pubchem : | 164340 |
| NIST Chemistry WebBook : | 1249512165 |
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