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| CAS No.: | 16807-60-6 |
|---|---|
| Name: | 3-METHOXY-2-CYCLOHEXEN-1-ONE |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C7H10O2 |
| Molecular Weight: | 126.155 |
| Synonyms: | 3-Methoxycyclohex-2-enone; |
| EINECS: | 240-837-0 |
| Density: | 1.03 g/cm3 |
| Boiling Point: | 232.9 °C at 760 mmHg |
| Flash Point: | 104.2 °C |
| PSA: | 26.30000 |
| LogP: | 1.26970 |
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Specification
The 2-Cyclohexen-1-one,3-methoxy-, with the CAS registry number 16807-60-6, is also known as 3-Methoxycyclohex-2-enone. Its EINECS registry number is 240-837-0. This chemical's molecular formula is C7H10O2 and molecular weight is 126.1531. What's more, both its IUPAC name and systematic name are the same which is called 3-Methoxycyclohex-2-en-1-one.
Physical properties about 2-Cyclohexen-1-one,3-methoxy- are: (1)ACD/LogP: 0.46; (2)of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.46; (4)ACD/LogD (pH 7.4): 0.46; (5)ACD/BCF (pH 5.5): 1.32; (6)ACD/BCF (pH 7.4): 1.32; (7)ACD/KOC (pH 5.5): 42.35; (8)ACD/KOC (pH 7.4): 42.35; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 33.94 cm3; (15)Molar Volume: 122.2 cm3; (16)Polarizability: 13.45×10-24cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 1.03 g/cm3; (19)Flash Point: 104.2 °C; (20)Enthalpy of Vaporization: 46.96 kJ/mol; (21)Boiling Point: 232.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0576 mmHg at 25 °C.
Preparation of 2-Cyclohexen-1-one,3-methoxy-: this chemical can be prepared by Cyclohexane-1,3-dione and Methanol. This reaction needs reagent TiCl4 and solvent CH2Cl2 at temperature of 20 °C. The reaction time is 30minutes. The yield is 95%.
Uses of 2-Cyclohexen-1-one,3-methoxy-: it can react with Dimethoxyacetic acid methyl ester to give Dimethoxy-(3-oxo-cyclohex-1-enyl)-acetic acid methyl ester. The reaction occurs with reagent Tetramethylpiperidinure de lithium.This reaction will occur at temperature of -78 °C for 30minutes. The yield is 56%.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\C=C(\OC)CCC1
(2) InChI: InChI=1/C7H10O2/c1-9-7-4-2-3-6(8)5-7/h5H,2-4H2,1H3
(3) InChIKey: JFTPIEHHCQPVCS-UHFFFAOYAH