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| CAS No.: | 94142-97-9 |
|---|---|
| Name: | DDE-OH |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C10H14O3 |
| Molecular Weight: | 182.219 |
| Synonyms: | DdeOH;2-(1-Hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione;2-(1-Hydroxy-ethylidene)-5,5-dimethyl-cyclohexane-1,3-dione;2-Isopropylidene-5,5-dimethyl-1,3-cyclohexanedione; |
| Density: | 1.134 g/cm3 |
| Melting Point: | 35-36 °C |
| Boiling Point: | 289.984 °C at 760 mmHg |
| Flash Point: | 143.413 °C |
| PSA: | 54.37000 |
| LogP: | 1.77660 |
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- Total:26 Page 1 of 1 1
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Specification
The 1,3-Cyclohexanedione,2-(1-hydroxyethylidene)-5,5-dimethyl-, with the CAS registry number 94142-97-9, has the systematic name of 2-(1-hydroxyethylidene)-5,5-dimethylcyclohexane-1,3-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H14O3.
The characteristics of 1,3-Cyclohexanedione,2-(1-hydroxyethylidene)-5,5-dimethyl- are as followings: (1)ACD/LogP: -0.56; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 6; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 54.37 Å2; (11)Index of Refraction: 1.504; (12)Molar Refractivity: 47.633 cm3; (13)Molar Volume: 160.747 cm3; (14)Polarizability: 18.883×10-24cm3; (15)Surface Tension: 40.191 dyne/cm; (16)Density: 1.134 g/cm3; (17)Flash Point: 143.413 °C; (18)Enthalpy of Vaporization: 61.42 kJ/mol; (19)Boiling Point: 289.984 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
Preparation of 1,3-Cyclohexanedione,2-(1-hydroxyethylidene)-5,5-dimethyl-: This chemical can be prepared by acetic acid anhydride and 5,5-dimethyl-cyclohexane-1,3-dione. The reaction will need reagent NaOAc. The reaction time is 6 hours with heating, and the yield is about 30%.
Uses of 1,3-Cyclohexanedione,2-(1-hydroxyethylidene)-5,5-dimethyl-: It can react with butyric acid anhydride to produce 7,7-dimethyl-2-propyl-7,8-dihydro-6H-chromene-4,5-dione. This reaction will need reagent C3H7COONa. The reaction time is 1 hour with temperature of 140-150°C, and the yield is about 68%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C1CC(C)(C)CC(=O)/C1=C(\C)O
(2)InChI: InChI=1/C10H14O3/c1-6(11)9-7(12)4-10(2,3)5-8(9)13/h11H,4-5H2,1-3H3
(3)InChIKey: INFBGIBBJNAITK-UHFFFAOYAZ