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| CAS No.: | 432-24-6 |
|---|---|
| Name: | alpha-Cyclociral |
| Article Data: | 32 |
| Molecular Structure: | |
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| Formula: | C10H16O |
| Molecular Weight: | 152.236 |
| Synonyms: | 1-Formyl-2,6,6-trimethyl-2-cyclohexene;2,6,6-Trimethyl-2-cyclohexene-1-carboxaldehyde;Filipendulal;a-Cyclocitral;59462-59-8; |
| EINECS: | 207-080-8 |
| Density: | 0.935 g/cm3 |
| Boiling Point: | 197.3 °C at 760 mmHg |
| Flash Point: | 64.5 °C |
| Appearance: | Pale Yellow Oil |
| Hazard Symbols: | Xi |
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 17.07000 |
| LogP: | 2.56780 |
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Specification
The alpha-Cyclociral, with the CAS registry number 432-24-6 and EINECS registry number 207-080-8, has the systematic name and IUPAC name of 2,6,6-trimethylcyclohex-2-ene-1-carbaldehyde. It is a kind of pale yellow oil, and belongs to the product category of Chiral Reagents. And the molecular formula of the chemical is C10H16O.
The characteristics of alpha-Cyclociral are as followings: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 156.3; (6)ACD/BCF (pH 7.4): 156.3; (7)ACD/KOC (pH 5.5): 1294.32; (8)ACD/KOC (pH 7.4): 1294.32; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 47.9 cm3; (15)Molar Volume: 162.7 cm3; (16)Polarizability: 18.99×10-24cm3; (17)Surface Tension: 32.3 dyne/cm; (18)Density: 0.935 g/cm3; (19)Flash Point: 64.5 °C; (20)Enthalpy of Vaporization: 43.35 kJ/mol; (21)Boiling Point: 197.3 °C at 760 mmHg; (22)Vapour Pressure: 0.382 mmHg at 25°C.
Preparation of alpha-Cyclociral: This chemical can be prepared by 4,8,8-trimethyl-1-oxaspiro[2.5]oct-4-ene. The reaction will need reagent MgBr2, and the menstruum diethyl ether. The reaction time is 45 minutes with ambient temperature, and the yield is about 80%.
Uses of alpha-Cyclociral: It can react with 3-bromo-propene to produce 1-(2,6,6-trimethyl-2-cyclohexenyl)-3-buten-1-ol. This reaction will need reagent Zn and NH4Cl, and the yield is about 61%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=CC1C(=C/CCC1(C)C)\C
(2)InChI: InChI=1/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h5,7,9H,4,6H2,1-3H3
(3)InChIKey: ZVZRJSHOOULAGB-UHFFFAOYAT