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CAS No.: | 52789-73-8 |
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Name: | 1-acetylcyclohexyl acetate |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C10H16O3 |
Molecular Weight: | 184.235 |
Synonyms: | Ketone,1-hydroxycyclohexyl methyl, acetate (6CI);1-Acetoxy-1-acetylcyclohexane;1-Acetoxycyclohexyl methyl ketone;(1-Acetylcyclohexyl) acetate;1-Hydroxycyclohexyl methyl ketone acetate;UNII-987IZ840TA; |
EINECS: | 258-186-6 |
Density: | 1.04 g/cm3 |
Boiling Point: | 249.8 °C at 760 mmHg |
Flash Point: | 103.1 °C |
PSA: | 43.37000 |
LogP: | 1.84140 |
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The Ethanone,1-[1-(acetyloxy)cyclohexyl]-, with the CAS registry number 52789-73-8, is also known as 1-(1-Acetylcyclopropyl)ethanone. Its EINECS number is 258-186-6. This chemical's molecular formula is C10H16O3 and molecular weight is 184.23. What's more, its systematic name is (1-acetylcyclohexyl) acetate.
Physical properties of Ethanone,1-[1-(acetyloxy)cyclohexyl]- are: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.48; (4)ACD/LogD (pH 7.4): 1.48; (5)ACD/BCF (pH 5.5): 7.84 ; (6)ACD/BCF (pH 7.4): 7.84; (7)ACD/KOC (pH 5.5): 152.01; (8)ACD/KOC (pH 7.4): 152.01; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 48.28 cm3; (15)Molar Volume: 176.1 cm3; (16)Polarizability: 19.14×10-24cm3; (17)Surface Tension: 34.7 dyne/cm; (18)Density: 1.04 g/cm3; (19)Flash Point: 103.1 °C; (20)Enthalpy of Vaporization: 48.71 kJ/mol; (21)Boiling Point: 249.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0224 mmHg at 25°C.
Preparation of Ethanone,1-[1-(acetyloxy)cyclohexyl]-: this chemical can be prepared by acetic acid-(1-ethynyl-cyclohexyl ester) by heating. This reaction will need reagent water and solvent methanol with the reaction time of 1 hour. This reaction will also need catalyst NaAuCl4·2H2O. The yield is about 92%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1(CCCCC1)OC(=O)C
(2)InChI: InChI=1S/C10H16O3/c1-8(11)10(13-9(2)12)6-4-3-5-7-10/h3-7H2,1-2H3
(3)InChIKey: GIFAYASOTQVRTG-UHFFFAOYSA-N