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| IUPAC Name - | (E)-hept-3-en-2-one |
| InChI - | InChI=1/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+ |
| InChIKey - | JHHZQADGLDKIPM-AATRIKPKBT |
| SMILES - | CCC\C=C\C(=O)C |
| CAS Number : | 1119-44-4 |
| (EINECS) Number : | 214-278-8 |
| FEMA Number : | 3400 |
| COE Number : | 11094 |
| Molar Refractivity : | 34.56 ± 0.3 cm3 (est) |
| Parachor : | 302.9 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.426 ± 0.02 (est) |
| Surface Tension : | 25.4 ± 3.0 dyne/cm (est) |
| Density : | 0.832 ± 0.06 g/cm3 (est) |
| Polarizability : | 13.70 ± 0.5 10-24cm3 (est) |
| XlogP : | 2.00 (est) |
| Molecular Weight : | 112.1695800 (IUPAC) (PT) (112) |
| Formula : | C7 H12 O |
| NMR Predictor : | Predict |
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| Category : | flavor and fragrance agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | 1127
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| Fl@vouring Number : | 07.105
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| FDA Mainterm : | 3-HEPTEN-2-ONE. |
Suppliers :
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| Bedoukian Research : | 3-HEPTEN-2-ONE
≥96.0%, Kosher Odor: A powerful, green grassy, caraway note Adds an interesting green note to fruity compositions. Flavor: creamy For use in caraway, passion fruit and pineapple flavors. |
| Penta : | 3-hepten-2-one
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Organoleptics :
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| Odor Type : | green |
| Odor Strength : | high , recommend smelling in a 10.00 % solution or less |
Odor Description: at 10.00 % in dipropylene glycol. | green grassy caraway |
Odor Description:
| Sweet, fruity, ketonic, cheesy, with a green woody nuance Mosciano, Gerard P&F 18, No. 1, 43, (1993) |
Taste Description: at 10.00 ppm. | Creamy, coconut, cheesy Mosciano, Gerard P&F 18, No. 1, 43, (1993) |
Properties :
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| Appearence : | colorless clear oily liquid |
| Assay : | 96.00 to 100.00 %
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| Food Chemicals Codex Listed : | No |
| Specific Gravity : | 0.84200 to 0.84800 @ 25.00 °C.
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| Pounds per Gallon - est. : | 7.006 to 7.056
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| Refractive Index : | 1.44000 to 1.44800 @ 20.00 °C.
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| Boiling Point : | 63.00 °C. @ 13.00 mm Hg
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| Boiling Point : | 85.00 °C. @ 66.00 mm Hg
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| Acid Value : | 1.00 max. KOH/g
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| Vapor Pressure : | 0.90000 mm/Hg @ 20.00 °C. |
| Vapor Density : | >1 ( Air = 1 ) |
| Flash Point : | 120.00 °F. TCC ( 48.89 °C. )
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| logP (o/w) : | 1.63 |
Safety :
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| Most important hazard(s) : | Xi - Irritant |
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R 10 - Flammable. R 38 - Irritating to skin. S 02 - Keep out of the reach of children. S 16 - Keep away from sources of ignition - No Smoking. S 24 - Avoid contact with skin. S 36 - Wear suitable protective clothing.
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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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| Category : | flavor and fragrance agents |
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| Recommendation for 3-hepten-2-one fragrance usage levels up to : |
| | 0.5000 % in the fragrance concentrate.
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| Recommendation for 3-hepten-2-one flavor usage levels up to : |
| | 10.0000 ppm in the flavor.
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Safety References :
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| EPI System : | view |
| Canada Domestic Sub. List : | Yes |
| EPA Chem. Sub. Inventory : | Yes |
| WISER : | UN 1224 |
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| WGK Germany : | 3 |
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| | (E)-hept-3-en-2-one |
| (EINECS) Number : | 214-278-8 |
| Chemidplus : | 001119444 |
| EPA Substance Registry Services : | 1119-44-4 |
References :
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| | (E)-hept-3-en-2-one |
| NIST Chemistry WebBook : | 904494229 |
| Pubchem : | 157529 |
Other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |
| Export Tariff Code : | 2914.19.0000 |
| VCF-Online: | VCF Volatile Compounds in Food |