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| CAS No.: | 1669-44-9 |
|---|---|
| Name: | 3-Octen-2-one |
| Molecular Structure: | |
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| Formula: | C8H14O |
| Molecular Weight: | 126.199 |
| Synonyms: | 1-Hexenylmethyl ketone;3-Octen-2-one,98%;Trans-3-octen-2-one;oct-3-en-2-one; |
| EINECS: | 216-793-3 |
| Density: | 0.833 g/cm3 |
| Melting Point: | -66.9°C (estimate) |
| Boiling Point: | 180.4 °C at 760 mmHg |
| Flash Point: | 67.1 °C |
| Appearance: | Clear colorless to light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 1224 3/PG 3 |
| PSA: | 17.07000 |
| LogP: | 2.32180 |
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Specification
The CAS register number of 3-Octen-2-one is 1669-44-9. It also can be called as 1-Hexenylmethyl ketone and the IUPAC name about this chemical is (E)-oct-3-en-2-one. The molecular formula about this chemical is C8H14O and the molecular weight is 126.2.
Physical properties about 3-Octen-2-one are: (1)ACD/LogP: 2.16; (2)#H bond acceptors: 1; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 17.07 Å2; (5)Index of Refraction: 1.431; (6)Molar Refractivity: 39.19 cm3; (7)Molar Volume: 151.3 cm3; (8)Polarizability: 15.53x10-24cm3; (9)Surface Tension: 26.3 dyne/cm; (10)Density: 0.833 g/cm3; (11)Flash Point: 67.1 °C; (12)Enthalpy of Vaporization: 41.67 kJ/mol; (13)Boiling Point: 180.4 °C at 760 mmHg; (14)Vapour Pressure: 0.897 mmHg at 25 °C.
Preparation: this chemical can be prepared by C15H22N2O2S. This reaction will need reagent of (n-Bu4N)2S2O8 and solvent of 1,2-dichloro-ethane. The reaction time is 0.5 hour. This reaction needs heating. The yield is about 97%.
Uses of 3-Octen-2-one: it can be used to produce octan-2-one. This reaction will need reagent of limonene. This reaction needs catalytic agent of 10percent Pd/C. This reaction needs heating. The reaction time is 15 mins. The yield is about 100%.
When you are using this chemical, please be cautious about it as the following:
This chemical is flammable. It may cause inflammation to the skin or other mucous membranes. When you are using it, keep away from sources of ignition. It is stable under normal temperature and pressure. If you want to store it, you should keep the container tightly sealed in dry, cool places and avoid contact with oxide, acids.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/C=C/CCCC)C
(2)InChI: InChI=1/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
(3)InChIKey: ZCFOBLITZWHNNC-VOTSOKGWBP
(4)Std. InChI: InChI=1S/C8H14O/c1-3-4-5-6-7-8(2)9/h6-7H,3-5H2,1-2H3/b7-6+
(5)Std. InChIKey: ZCFOBLITZWHNNC-VOTSOKGWSA-N