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1119-44-4

Basic Information
CAS No.: 1119-44-4
Name: 3-Hepten-2-one
Article Data: 37
Molecular Structure:
Molecular Structure of 1119-44-4 (3-Hepten-2-one)
Formula: C7H12O
Molecular Weight: 112.172
Synonyms: Methyl pentenyl ketone;
EINECS: 214-278-8
Density: 0.832 g/cm3
Boiling Point: 157.8 °C at 760 mmHg
Flash Point: 52.2 °C
Solubility: Soluble in alcohol and slightly soluble in water(3087 mg/L @ 25°C (est.))
Appearance: Colourless oily liquid; powerfull grassy-green pungent odour
Hazard Symbols: R10:Flammable.; R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes: 10
Safety: 16
Transport Information: UN 1224
PSA: 17.07000
LogP: 1.93170
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Specification

The 3-Hepten-2-one, with the CAS registry number of 1119-44-4, is also known as Methyl pentenyl ketone. Its EINECS registry number is 214-278-8. This chemical's molecular formula is C7H12O and molecular weight is 112.17. What's more, its systematic name is Hept-3-en-2-one. In addition, it must be stored in airtight containers and placed in a dry, cool place. Meanwhile, it should be avoided contact with oxidant. Besides, this chemical is flammable, and it may catch fire on contacting with an ignition source. Hence, keep it away from sources of ignition.

Physical properties about 3-Hepten-2-one are: (1)ACD/LogP: 1.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.63; (4)ACD/LogD (pH 7.4): 1.63; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 3; (8)Polar Surface Area: 17.07 Å2; (9)Index of Refraction: 1.426; (10)Molar Refractivity: 34.56 cm3; (11)Molar Volume: 134.8 cm3; (12)Surface Tension: 25.4 dyne/cm; (13)Density: 0.832 g/cm3; (14)Flash Point: 52.2 °C; (15)Enthalpy of Vaporization: 39.45 kJ/mol; (16)Boiling Point: 157.8 °C at 760 mmHg; (17)Vapour Pressure: 2.7 mmHg at 25 °C.

Preparation of 3-Hepten-2-one: this chemical is prepared by 3-Iodo-heptan-2-one. The reaction needs solvent Hexane. The reaction time is 1 hour with reaction temperature of 20 °C. The yield is about 53 %.

The 3-Hepten-2-one can be obtained by 3-Iodo-heptan-2-one.

Uses of 3-Hepten-2-one: 1.) it can be used as perfume for food; 2.) it is used to produce other chemicals. For example, it is used to produce Heptan-2-one. This reaction needs reagents Cyclohexane and AlBr3. Meanwhile, it can use various solvents. The reaction time is 40 hours with reaction temperature of 20 °C. The yield is about 70 %.

3-Hepten-2-one can be used to produce Heptan-2-one.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)C=CCCC
(2) InChI: InChI=1/C7H12O/c1-3-4-5-6-7(2)8/h5-6H,3-4H2,1-2H3
(3) InChIKey: JHHZQADGLDKIPM-UHFFFAOYAZ