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| IUPAC name : | heptan-2-one |
| InChI : | InChI=1/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3 |
| InChIKey : | CATSNJVOTSVZJV-UHFFFAOYAO |
| SMILES : | CCCCCC(=O)C |
| cas number : | 110-43-0 |
| (EINECS) number : | 203-767-1 |
| eu annex : | 606-024-00-3 |
| beilstein number : | 1699063 |
| fema number : | 2544 |
| coe number : | 136 |
| jecfa number : | 283 |
| fl. number : | 07.002 |
| molar refractivity : | 34.50 ± 0.3 cm3 |
| parachor : | 315.7 ± 4.0 cm3 |
| index of refraction : | 1.403 ± 0.02 |
| surface tension : | 24.9 ± 3.0 dyne/cm |
| density : | 0.808 ± 0.06 g/cm3 |
| polarizability : | 13.68 ± 0.5 10-24cm3 |
| XlogP : | 2.10 |
| molecular weight : | 114.1854600 (IUPAC) |
| formula : | C7 H14 O |
| BioActivity Analysis : | 48415108 |
| NMR Predictor : | Predict |
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| export tariff code : | 2914.19.0000 |
| fda reg : | 172.515 |
Suppliers :
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| Advanced Biotech : | 2-heptanone
98% min. natural Odor: Fruity, Spicy |
| Apple : | 2-Heptanone
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| Bedoukian Research : | METHYL AMYL KETONE
≥98.0%, Kosher Odor: fruity, spicy, cinnamon-like |
| Cargill - Alfrebro : | METHYL AMYL KETONE (2-HEPTANONE)
natural, Kosher |
| Citrus and Allied Essences : | methyl amyl ketone
FCC |
| Fleurchem : | 2-heptanone
natural |
| Gainworld : | 2-heptanone
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| IFF : | Heptan-2-One
natural, Kosher Odor: Cheesy, Fruity, Creamy |
| Inoue : | AMYL METHYL KETONE
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| Mooreganics : | 2-Heptanone (Methyl Amyl Ketone)
Natural (Organic Compliant) |
| Penta : | 2-heptanone
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| Penta : | 2-heptanone
natural |
| Sigma-Aldrich-SAFC : | 2-Heptanone
≥98%, FCC, Kosher, FG Odor: banana; cinnamon; spicy; fruity |
| Vigon : | Heptanone-2 Methyl Amyl Ketone
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organoleptics :
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| odor type : | cheesy |
| odor strength : | high , recommend smelling in a 10.00 % solution or less |
odor description :¹ at 10.00 % in dipropylene glycol. | fruity spicy sweet herbal coconut woody |
| odor sample from : | CA Aromatics Company Inc. |
| substantivity : | 4 Hour(s) |
properties :
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| appearence : | colorless clear liquid |
| assay : | 95.00 to 100.00 %
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| Food Chemicals Codex Listed : | Yes |
| specific gravity : | 0.81400 to 0.81900 @ 25.00 °C.
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| pounds per gallon - calc. : | 6.773 to 6.815
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| refractive index : | 1.40800 to 1.41500 @ 20.00 °C.
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| melting point : | -26.90 °C. @ 760.00 mm Hg
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| boiling point : | 149.00 to 150.00 °C. @ 760.00 mm Hg
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| boiling point : | 151.00 °C. @ 2.60 mm Hg
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| acid value : | 2.00 max. KOH/g
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| vapor pressure : | 3.86000 mm/Hg @ 25.00 °C. |
| flash point : | 117.00 °F. TCC ( 47.22 °C. )
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| logP (o/w) : | 1.98 |
safety :
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| most important hazard(s) : | Xn - Harmful. |
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R 10 - Flammable. R 20/22 - Harmful by inhalation and if swallowed. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 20/21 - When using do not eat, drink or smoke. S 23 - Do not breath vapour. S 24/25 - Avoid contact with skin and eyes. S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 - Wear suitable gloves and eye/face protection.
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| Human experience : | 4 % solution: no irritation or sensitization. |
| Oral Toxicity(LD50) : |
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Oral-Rat [sex: M] 1670.00 mg/kg (Smyth et al., 1962)
Oral-Mouse [sex: M] 2407.00 mg/kg (Tanii et al., 1986)
Oral-Mouse 1088.00 mg/kg (Schafer & Bowles, 1985)
Oral-Mouse 730.00 mg/kg (Srepel & Akacic, 1962)
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| Dermal Toxicity(LD50) : |
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Skin-Rabbit 12600.00 ul/kg
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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) : | 96.00 (μg/capita/day) |
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| recommendation for 2-heptanone usage levels up to : |
| | 2.0000 % in the fragrance concentrate.
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| recommendation for 2-heptanone usage levels up to : |
| | 25.0000 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 |
| NIOSH International Chemical Safety Cards : | search |
| NIOSH Pocket Guide : | search |
| NLM Hazardous Substances Data Bank : | search |
| Chemical Carcinogenesis Research Information System : | Search |
| Toxicology Citations : | Search |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 1110 |
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| WGK Germany : | 1 |
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| | heptan-2-one
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| (EINECS) number : | 203-767-1 |
| RTECS : | 110-43-0 |
| chemidplus : | 000110430 |
| EPA/NOAA CAMEO : | hazardous materials |
| EPA Substance Registry Services : | 110-43-0 |
| dtp/nci : | 7313 |
references :
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| | heptan-2-one
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| fl. number : | 07.002 |
| jecfa number : | 283 |
| NIST Chemistry WebBook : | 3359666669 |
| pubchem : | 151169 |
Cosmetics :
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| Cosmetic uses : |
perfuming agents
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other :
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| reference : | Luebke, William tgsc, (1989)¹ |
| CosIng : | cosmetic data |
| VCF-Online: | VCF Volatile Compounds in Food |
| Household Products : | Search |