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| IUPAC name : | 1-phenylbutane-1,3-dione |
| InChI : | InChI=1/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
| InChIKey : | CVBUKMMMRLOKQR-UHFFFAOYAW |
| SMILES : | CC(=O)CC(=O)C1=CC=CC=C1 |
| cas number : | 93-91-4 |
| (EINECS) number : | 202-286-4 |
| beilstein number : | 0742413 |
| coe number : | 11181 |
| fl. number : | 07.192 |
| molar refractivity : | 45.57 ± 0.3 cm3 |
| parachor : | 377.0 ± 4.0 cm3 |
| index of refraction : | 1.515 ± 0.02 |
| surface tension : | 38.7 ± 3.0 dyne/cm |
| density : | 1.073 ± 0.06 g/cm3 |
| polarizability : | 18.06 ± 0.5 10-24cm3 |
| XlogP : | 1.90 |
| XlogP3 : | 1.60 |
| molecular weight : | 162.1852000 (IUPAC) |
| formula : | C10 H10 O2 |
| BioActivity Analysis : | 70412 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | unspecified |
Suppliers :
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| Nanjing : | Benzoylacetone
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| Penta : | benzoyl acetone
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| Pfaltz & Bauer : | 1-Benzoylacetone
98% |
| Sigma-Aldrich-Aldrich : | 1-Phenyl-1,3-butanedione
99% |
| TCI AMERICA : | 1-Phenyl-1,3-butanedione
>98.0%(GC) |
organoleptics :
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| odor type : | balsamic |
| odor strength : | medium , recommend smelling in a 1.00 % solution or less |
odor description :¹ at 100.00 %. | acetophenone balsam woody dry opoponax vanilla |
| substantivity : | 44 Hour(s) |
properties :
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| appearence : | white crystalline solid |
| assay : | 97.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| specific gravity : | 1.09000 @ 20.00 °C.
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| melting point : | 57.00 to 60.00 °C. @ 760.00 mm Hg
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| boiling point : | 261.00 to 262.00 °C. @ 760.00 mm Hg
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| flash point : | 206.00 °F. TCC ( 96.67 °C. )
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| logP (o/w) : | 0.61 |
safety :
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| most important hazard(s) : | None - None found. |
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S 02 - Keep out of the reach of children. S 23 - Do not breath vapour. S 24/25 - Avoid contact with skin and eyes.
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| Oral Toxicity(LD50) : |
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Oral-Rat >500.00 mg/kg National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 28
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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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| recommendation for 1-benzoyl acetone usage levels up to : |
| | 0.7000 % in the fragrance concentrate.
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safety references :
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| EPI System : | view |
| Cancer Citations : | Search |
| Toxicology Citations : | Search |
| Env. Mutagen Info. Center : | Search |
| EPA Chem. Sub. Inventory : | Yes |
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| WGK Germany : | 3 |
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| | 1-phenylbutane-1,3-dione
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| (EINECS) number : | 202-286-4 |
| RTECS : | EK3540200 for 93-91-4 |
| chemidplus : | 000093914 |
| EPA Substance Registry Services : | 93-91-4 |
| dtp/nci : | 4015 |
references :
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| | 1-phenylbutane-1,3-dione
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| fl. number : | 07.192 |
| NIST Chemistry WebBook : | 4180198736 |
| pubchem : | 150205 |
other :
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| reference : | Luebke, William tgsc, (1984)¹ |