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| CAS No.: | 4312-99-6 |
|---|---|
| Name: | 1-Octen-3-one |
| Molecular Structure: | |
|
|
|
| Formula: | C8H14 O |
| Molecular Weight: | 126.199 |
| Synonyms: | Amyl vinylketone; Pentyl vinyl ketone; Vinyl amyl ketone; n-Amyl vinyl ketone |
| EINECS: | 224-327-5 |
| Density: | 0.843 g/mL at 25ºC |
| Boiling Point: | 174-182 ºC |
| Flash Point: | 145 ºF |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 17.07000 |
| LogP: | 2.32180 |
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Chemistry
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IUPAC Name: Oct-1-en-3-one
Molecular Formula: C8H14O
Molecular Weight: 126.20 g/mol
Canonical SMILES: C(CCCCC)(C=C)=O
InChI: InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
Mol File: 4312-99-6.mol
EINECS: 224-327-5
Product Categories: API intermediates; ketone Flavor
H bond acceptors: 1
Freely Rotating Bonds: 5
Index of Refraction: 1.422
Molar Refractivity: 38.86 cm3
Molar Volume: 152.8 cm3
Polarizability: 15.4×10-24cm3
Surface Tension: 25.8 dyne/cm
Density: 0.825 g/cm3
Flash Point: 58.5 °C
Enthalpy of Vaporization: 41.33 kJ/mol
Boiling Point: 177 °C at 760 mmHg
Vapour Pressure of 1-Octen-3-one (CAS NO.4312-99-6): 1.06 mmHg at 25 °C
Safety Profile
Hazard Codes: 
Xn
Risk Statements: 22-36/37/38
R22: Harmful if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany: 3
HazardClass: 3
PackingGroup of 1-Octen-3-one (CAS NO.4312-99-6): III
Specification
1-Octen-3-one (CAS NO.4312-99-6), its Synonyms are Amyl vinyl ketone ; Vinyl amyl ketone ; -Octen-3-one ; Pentyl vinyl ketone ; Oct-1-en-3-one . Oct-1-en-3-one is the odorant that is responsible for the typical metallic smell of metals and blood coming into contact with skin. It has a strong metallic mushroom-like odor with an odor detection threshold of 0.03 - 1.12 µg/m³ and it is the main compound responsible for the "smell of metal", followed by decanal (smell: orange skin, flowery) and nonanal (smell: tallowy, fruity). Oct-1-en-3-one is the degradative reduction product of the chemical reaction of skin lipid peroxides and Fe2+. Skin lipid peroxides are formed from skin lipid by oxidation, either enzymatically by lipoxygenases or by air oxygen. It is a ketone analog of the alkene 1-octene.