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| IUPAC name : | 3-phenylprop-2-enyl] 2-methylpropanoate |
| InChI : | InChI=1/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3 |
| InChIKey : | KLKQSZIWHVEARN-UHFFFAOYAB |
| SMILES : | CC(C)C(=O)OCC=CC1=CC=CC=C1 |
| (EINECS) number : | 203-126-6 |
| cas number : | 103-59-3 |
| beilstein number : | 3130772 |
| fema number : | 2297 |
| coe number : | 496 |
| jecfa number : | 653 |
| fl. number : | 09.470 |
| molar refractivity : | 62.40 ± 0.3 cm3 |
| parachor : | 491.4 ± 4.0 cm3 |
| index of refraction : | 1.535 ± 0.02 |
| surface tension : | 36.2 ± 3.0 dyne/cm |
| density : | 1.019 ± 0.06 g/cm3 |
| polarizability : | 24.74 ± 0.5 10-24cm3 |
| xlogp : | 3.10 |
| molecular weight : | 204.2649400 |
| formula : | C13 H16 O2 |
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| IUPAC name : | [(E)-3-phenylprop-2-enyl] 2-methylpropanoate |
| InChI : | InChI=1/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+ |
| InChIKey : | KLKQSZIWHVEARN-RMKNXTFCBH |
| SMILES : | CC(C)C(=O)OC\C=C\C1=CC=CC=C1 |
| cas number : | 103-59-3 |
| fema number : | 2297 |
| molar refractivity : | 62.40 ± 0.3 cm3 |
| parachor : | 491.4 ± 4.0 cm3 |
| index of refraction : | 1.535 ± 0.02 |
| surface tension : | 36.2 ± 3.0 dyne/cm |
| density : | 1.019 ± 0.06 g/cm3 |
| polarizability : | 24.74 ± 0.5 10-24cm3 |
| xlogp : | 3.10 |
| molecular weight : | 204.2649400 |
| formula : | C13 H16 O2 |
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| fda reg : | 172.515 |
h. number : | 2915.60.0000 |
| organoleptics : | |
| odor type : | fruity |
| odor strength : | medium |
odor description :
at 100.00 %. | sweet fruity pineapple spicy floral |
| taste description³ : | at 25.00 ppm.
Fruity, sweet, pineapple, with waxy and spicy nuances |
| substantivity : | 188 Hour(s) |
| properties : | |
| appearence : | colorless to pale yellow clear liquid |
| assay : | 98.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 1.00600 - 1.00900 @ 25.00 °C.
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| pounds per gallon - calc. : | 8.371 to 8.396
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| refractive index : | 1.52300 - 1.52800 @ 20.00 °C.
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| boiling point : | 295.00 - 297.00 °C. @ 760.00 mm Hg
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| acid value : | 3.00 max. KOH/g
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| logp : | 3.50 |
| safety : | |
| most important hazard(s) : |
Xi - Irritant |
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| Oral Toxicity(LD50) : |
Oral-Rat >5.00 gm/kg
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| Dermal Toxicity(LD50) : |
Skin-Rabbit >5.00 gm/kg
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| flash point ( Deg. F. ) : | > 212.00 °F. TCC ( > 100.00 °C. )
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| recommendation for cinnamyl isobutyrate usage levels up to : |
| | 8.0000 % in the fragrance concentrate.
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| recommendation for cinnamyl isobutyrate usage levels up to : |
| | 140.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 203-126-6 |
| rtecs : | NQ4558000 for 103-59-3 |
| chemidplus : | 103-59-3 |
| epa-srs : | 103-59-3 |
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| chemidplus : | 000103593 |
| epa-srs : | 103-59-3 |
| dtp/nci : | 46133 |
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| other : | |
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| references : | |
| jecfa number : | 653 |
| fl. number : | 09.470 |
| pubchem : | 29226483 |
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| pubchem : | 150745 |
| NIST Chemistry WebBook : | 796821207 |
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| reference : | Mosciano, Gerard P&F 15, No. 3, 51, (1990)³ |