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16493-04-2

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Basic Information
CAS No.: 16493-04-2
Name: 3-BUTOXYCYCLOHEX-2-EN-1-ONE
Article Data: 12
Molecular Structure:
Molecular Structure of 16493-04-2 (3-BUTOXYCYCLOHEX-2-EN-1-ONE)
Formula: C10H16O2
Molecular Weight: 168.236
Synonyms: 3-Butoxycyclohex-2-en-1-one;3-Butoxycyclohexen-1-one;
EINECS: 240-557-9
Density: 0.97 g/cm3
Boiling Point: 280.6 °C at 760 mmHg
Flash Point: 121.1 °C
Solubility: 3.204g/L
Hazard Symbols: IrritantXi
Risk Codes:  Xn:Harmful;
">  Xn:Harmful;
PSA: 26.30000
LogP: 2.44000
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Specification

The 2-Cyclohexen-1-one,3-butoxy-, with the CAS registry number 16493-04-2, is also known as 3-Butoxycyclohexen-1-one. Its EINECS number is 240-557-9. This chemical's molecular formula is C10H16O2 and molecular weight is 168.23. What's more, its systematic name is 3-butoxycyclohex-2-en-1-one.

Physical properties of 2-Cyclohexen-1-one,3-butoxy- are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/BCF (pH 5.5): 21.4; (5)ACD/KOC (pH 5.5): 311.89; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.468; (11)Molar Refractivity: 47.84 cm3; (12)Molar Volume: 171.8 cm3; (13)Polarizability: 18.96×10-24cm3; (14)Surface Tension: 32.5 dyne/cm; (15)Density: 0.97 g/cm3; (16)Flash Point: 121.1 °C; (17)Enthalpy of Vaporization: 51.94 kJ/mol; (18)Boiling Point: 280.6 °C at 760 mmHg; (19)Vapour Pressure: 0.00375 mmHg at 25°C.

Preparation: this chemical can be prepared by 3-(4-phenylselanyl-butoxy)-cyclohex-2-enone, 1-oxa-spiro[5.5]undecan-8-one by heating. This reaction will need reagents Bu3SnH, AIBN and solvent benzene with the reaction time of 1.5 hours. The yield is about 5%.

Uses of 2-Cyclohexen-1-one,3-butoxy-: it can be used to produce 3,6-diphthalimidocarbazole at the temperature of -78 °C. It will need reagent LDA and solvent tetrahydrofuran. The yield is about 61%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C=C(\OCCCC)CCC1
(2)InChI: InChI=1S/C10H16O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h8H,2-7H2,1H3
(3)InChIKey: HQFGJBVERCJECK-UHFFFAOYSA-N