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| IUPAC Name - | oct-1-en-3-one |
| InChI - | InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3 |
| InChIKey - | KLTVSWGXIAYTHO-UHFFFAOYAV |
| SMILES - | CCCCCC(=O)C=C |
| CAS Number : | 4312-99-6 |
| (EINECS) Number : | 224-327-5 |
| FEMA Number : | 3515 |
| COE Number : | 2312 |
| Molar Refractivity : | 38.86 ± 0.3 cm3 (est) |
| Parachor : | 344.4 ± 4.0 cm3 (est) |
| Index of Refraction : | 1.422 ± 0.02 (est) |
| Surface Tension : | 25.8 ± 3.0 dyne/cm (est) |
| Density : | 0.825 ± 0.06 g/cm3 (est) |
| Polarizability : | 15.40 ± 0.5 10-24cm3 (est) |
| XlogP : | 2.40 (est) |
| Molecular Weight : | 126.1961600 (IUPAC) (PT) (112) |
| Formula : | C8 H14 O |
| Pherobase Floral: | view |
| NMR Predictor : | Predict |
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| Category : | flavor and fragrance agents |
EU / EUROPA / FDA / JECFA Information :
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| JECFA Food Flavoring : | 1148
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| Fl@vouring Number : | 07.081
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| FDA Mainterm : | 1-OCTEN-3-ONE. |
Suppliers :
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| Bedoukian Research : | 1-OCTEN-3-ONE (50% IN 1-OCTEN-3-OL)
≥49.0%, Kosher Odor: mushroom-like Used in compositions where an earthy note is needed. Flavor: mushroom Used in mushroom flavors and for an earthy note. |
| Frutarom : | 1-OCTEN-3-ONE
≥98.00%, NI, Kosher Odor: Earthy, Herbal, Mushroom, Musty Suggested Uses: Dairy Products, Mushroom, Savoury, Shellfish |
| Givaudan : | 1-Octen-3-one
≥97%, NI, Kosher Odor: Earthy,Mushroom Chemical with typical mushroom character. |
| Penta : | 1-octen-3-one pure
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| Penta : | 1-octen-3-one
(50% in 1-octen-3-ol) |
| Penta : | amyl vinyl ketone
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| Robertet : | OCTEN-1-ONE-3
Pure & Nat (EU) |
| SAFC Global® : | 1-Octen-3-one solution
50 wt. % in 1-octen-3-ol, Kosher, FG Odor: cucumber; mushroom; vegetable; earthy |
Organoleptics :
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| Odor Type : | mushroom |
| Odor Strength : | high , recommend smelling in a 1.00 % solution or less |
Odor Description: at 1.00 % in dipropylene glycol. | herbal mushroom earthy musty dirty |
Odor Description: at 0.10 % in triacetin. | Intense earthy, metallic, mushroom-like with vegetative nuances of cabbage and broccoli. It has minor savory notes of fish and chicken Mosciano, Gerard P&F 26, No. 5, 68, (2001) |
Taste Description: at 0.01 - 0.20 ppm. | Intense creamy earthy mushroom with fishy and vegetative nuances Mosciano, Gerard P&F 26, No. 5, 68, (2001) |
Properties :
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| Appearence : | colorless clear liquid |
| Assay : | 49.00 to 100.00 % sum of isomers
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| Food Chemicals Codex Listed : | No |
| Specific Gravity : | 0.83600 to 0.84400 @ 25.00 °C.
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| Pounds per Gallon - est. : | 6.956 to 7.023
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| Refractive Index : | 1.43200 to 1.43900 @ 20.00 °C.
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| Boiling Point : | 59.00 to 60.00 °C. @ 16.00 mm Hg
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| Boiling Point : | 174.00 to 182.00 °C. @ 760.00 mm Hg
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| Vapor Density : | 4.3 ( Air = 1 ) |
| Flash Point : | 125.00 °F. TCC ( 51.67 °C. )
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| logP (o/w) : | 2.17 |
Safety :
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| Most important hazard(s) : | Xn - Harmful. |
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R 10 - Flammable. R 22 - Harmful if swallowed. R 36/38 - Irritating to skin and eyes. 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 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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| Oral Toxicity(LD50) : | |
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Oral-Rat 175.00 mg/kg
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| Dermal Toxicity(LD50) : | |
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Skin-Rabbit 3300.00 mg/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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| Category : | flavor and fragrance agents |
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| Recommendation for 1-octen-3-one fragrance usage levels up to : |
| | 0.5000 % in the fragrance concentrate.
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| Recommendation for 1-octen-3-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 2810 |
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| WGK Germany : | 3 |
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| | oct-1-en-3-one |
| (EINECS) Number : | 224-327-5 |
| Chemidplus : | 004312996 |
| EPA Substance Registry Services : | 4312-99-6 |
References :
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| | oct-1-en-3-one |
| NIST Chemistry WebBook : | 2446650068 |
| Pubchem : | 197613 |
| Flavornet : | 4312-99-6 |
Other :
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| FDA Everything Added to Food in the United States (EAFUS) | View |
| Export Tariff Code : | 2914.19.0000 |
| FMA : | listed |
| RIFM : | listed |
| VCF-Online: | VCF Volatile Compounds in Food |