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| IUPAC name : | 4-phenylbut-3-en-2-one |
| InChI : | InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3 |
| InChIKey : | BWHOZHOGCMHOBV-UHFFFAOYAE |
| SMILES : | CC(=O)C=CC1=CC=CC=C1 |
| (EINECS) number : | 204-555-1 |
| cas number : | 122-57-6 |
| beilstein number : | 0742046 |
| fema number : | 2881 |
| coe number : | 158 |
| jecfa number : | 820 |
| fl. number : | 07.024 |
| molar refractivity : | 46.80 ± 0.3 cm3 |
| parachor : | 355.0 ± 4.0 cm3 |
| index of refraction : | 1.563 ± 0.02 |
| surface tension : | 36.9 ± 3.0 dyne/cm |
| density : | 1.014 ± 0.06 g/cm3 |
| polarizability : | 18.55 ± 0.5 10-24cm3 |
| xlogp : | 2.10 |
| molecular weight : | 146.1858000 |
| formula : | C10 H10 O |
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| IUPAC name : | (E)-4-phenylbut-3-en-2-one |
| InChI : | InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+ |
| InChIKey : | BWHOZHOGCMHOBV-BQYQJAHWBQ |
| SMILES : | CC(=O)\C=C\C1=CC=CC=C1 |
| (EINECS) number : | 217-587-6 |
| cas number : | 1896-62-4 |
| molar refractivity : | 46.80 ± 0.3 cm3 |
| parachor : | 355.0 ± 4.0 cm3 |
| index of refraction : | 1.563 ± 0.02 |
| surface tension : | 36.9 ± 3.0 dyne/cm |
| density : | 1.014 ± 0.06 g/cm3 |
| polarizability : | 18.55 ± 0.5 10-24cm3 |
| xlogp : | 2.10 |
| molecular weight : | 146.1858000 |
| formula : | C10 H10 O |
| BioActivity Analysis : | 71697 |
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| IUPAC name : | (Z)-4-phenylbut-3-en-2-one |
| InChI : | InChI=1/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7- |
| InChIKey : | BWHOZHOGCMHOBV-FPLPWBNLBW |
| SMILES : | CC(=O)\C=C/C1=CC=CC=C1 |
| cas number : | 1896-62-4 |
| molar refractivity : | 46.80 ± 0.3 cm3 |
| parachor : | 355.0 ± 4.0 cm3 |
| index of refraction : | 1.563 ± 0.02 |
| surface tension : | 36.9 ± 3.0 dyne/cm |
| density : | 1.014 ± 0.06 g/cm3 |
| polarizability : | 18.55 ± 0.5 10-24cm3 |
| xlogp : | 2.10 |
| molecular weight : | 146.1858000 |
| formula : | C10 H10 O |
| BioActivity Analysis : | 71697 |
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| fda reg : | 172.515 |
h. number : | 2914.39.9000 |
| organoleptics : | |
| odor type : | spicy |
| odor strength : | medium ,
recommend smelling in a 1.00 % solution or less |
odor description :
at 1.00 % in dipropylene glycol. | sweet spice cinnamon balsam rhubarb creamy floral |
| taste description³ : | at 30.00 ppm.
Spicy, cinnamate-Iike with powdery and waxy balsamic nuances |
| substantivity : | 400 Hour(s) |
| properties : | |
| appearence : | yellow crystals |
| assay : | 99.00 - 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| melting point : | 39.00 - 41.00 °C. @ 760.00 mm Hg
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| boiling point : | 260.00 - 262.00 °C. @ 760.00 mm Hg
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| boiling point : | 147.00 - 149.00 °C. @ 20.00 mm Hg
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| logp : | 2.07 |
| safety : | |
| Oral Toxicity(LD50) : |
Oral-Rat 2031.00 mg/kg
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| Dermal Toxicity(LD50) : |
Not determined
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| flash point ( Deg. F. ) : | 150.00 °F. TCC ( 65.56 °C. )
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| IFRA critical Effect : | Sensitization |
| recommendation for benzylidene acetone usage levels up to : |
| | PROHIBITED : Should not be used as a fragrance ingredient.
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| recommendation for benzylidene acetone usage levels up to : |
| | 30.0000 ppm in the flavor.
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| safety links : | |
| (EINECS) number : | 204-555-1 |
| rtecs : | EN0330050 for 122-57-6 |
| chemidplus : | 000122576 |
| epa-srs : | 122-57-6 |
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| (EINECS) number : | 217-587-6 |
| rtecs : | EN0330000 for 1896-62-4 |
| chemidplus : | 001896624 |
| epa-srs : | 1896-62-4 |
| dtp/nci : | 5605 |
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| chemidplus : | 1896-62-4 |
| epa-srs : | 1896-62-4 |
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| ifra : | ifra - ( Found under : Benzylidene acetone ) |
| other : | |
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| references : | |
| pubchem : | 173249 |
| NIST Chemistry WebBook : | 426925894 |
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| pubchem : | 159199 |
| NIST Chemistry WebBook : | 1899354808 |
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| pubchem : | 42202605 |
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| reference : | Mosciano, Gerard P&F 22, No. 3, 47, (1997)³ |