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| IUPAC name : | 3-(hydroxymethyl)heptan-2-one |
| InChI : | InChI=1/C8H16O2/c1-3-4-5-8(6-9)7(2)10/h8-9H,3-6H2,1-2H3 |
| InChIKey : | MHOXVRWQBOAOAU-UHFFFAOYAE |
| SMILES : | CCCCC(CO)C(=O)C |
| cas number : | 65405-68-7 |
| (EINECS) number : | 265-739-5 |
| fema number : | 2804 |
| coe number : | 592 |
| jecfa number : | 604 |
| fl. number : | 07.039 |
| molar refractivity : | 40.63 ± 0.3 cm3 |
| parachor : | 369.6 ± 4.0 cm3 |
| index of refraction : | 1.435 ± 0.02 |
| surface tension : | 31.8 ± 3.0 dyne/cm |
| density : | 0.926 ± 0.06 g/cm3 |
| polarizability : | 16.10 ± 0.5 10-24cm3 |
| XlogP : | 1.30 |
| molecular weight : | 144.2114400 (IUPAC) |
| formula : | C8 H16 O2 |
| NMR Predictor : | Predict |
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| export tariff code : | unspecified |
| fda reg : | 172.515 |
organoleptics :
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| odor type : | herbal |
| odor strength : | medium , recommend smelling in a 1.00 % solution or less |
odor description: at 1.00 % in dipropylene glycol. | fruity herbal spicy |
properties :
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| appearence : | colorless clear liquid |
| assay : | 90.00 to 100.00 %
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| additional assay information : | 1-hydroxy-3-octanone: 5% - 10% |
| Food Chemicals Codex Listed : | No |
| specific gravity : | 0.94500 to 0.94900 @ 25.00 °C.
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| pounds per gallon - calc. : | 7.863 to 7.897
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| refractive index : | 1.44400 to 1.44700 @ 20.00 °C.
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| boiling point : | 94.00 to 96.00 °C. @ 9.00 mm Hg
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| flash point : | 196.00 °F. TCC ( 91.11 °C. )
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| logP (o/w) : | 1.16 |
safety :
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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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| Maximised Survey-derived Daily Intakes (MSDI-EU) : | 7.00 (μg/capita/day) |
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| recommendation for 3-octanon-1-ol fragrance usage levels up to : |
| | 0.0500 % in the fragrance concentrate.
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| recommendation for 3-octanon-1-ol flavor usage levels up to : |
| | 1.0000 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 |
| EPA Chem. Sub. Inventory : | Yes |
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| | 3-(hydroxymethyl)heptan-2-one |
| (EINECS) number : | 265-739-5 |
| chemidplus : | 065405687 |
| EPA Substance Registry Services : | 65405-68-7 |
references :
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| | 3-(hydroxymethyl)heptan-2-one |
| fl. number : | 07.039 |
| jecfa number : | 604 |
| pubchem : | 198966 |
other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |