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| CAS No.: | 3375-38-0 |
|---|---|
| Name: | 1,4-Dibenzoylbutane |
| Molecular Structure: | |
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|
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| Formula: | C18H18O2 |
| Molecular Weight: | 266.34 |
| Synonyms: | 1,4-Dibenzoylbutane;1,6-Diphenyl-1,6-hexanedione;Butane, 1,4-dibenzoyl-;NSC 105666;NSC 1159;NSC22675; |
| EINECS: | 222-166-5 |
| Density: | 1.08g/cm3 |
| Melting Point: | 106-108 °C(lit.) |
| Boiling Point: | 433.5 °C at 760 mmHg |
| Flash Point: | 161.9 °C |
| Appearance: | white crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 34.14000 |
| LogP: | 4.31260 |
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Specification
The 1,6-Diphenylhexane-1,6-dione with the CAS number 3375-38-0 is also called 1,6-Hexanedione,1,6-diphenyl-. Its molecular formula is C18H18O2. The EINECS registry number is 222-166-5. This chemical is white crystalline powder. It can be used for synthesizing intermediate.
The properties of the 1,6-Diphenylhexane-1,6-dione are: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.89; (4)ACD/LogD (pH 7.4): 3.89; (5)ACD/BCF (pH 5.5): 529.9; (6)ACD/BCF (pH 7.4): 529.9; (7)ACD/KOC (pH 5.5): 3101.58; (8)ACD/KOC (pH 7.4): 3101.58; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 79.77 cm3; (15)Molar Volume: 246.4 cm3; (16)Polarizability: 31.62×10-24cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Enthalpy of Vaporization: 68.95 kJ/mol; (19)Vapour Pressure: 1.02×10-7 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of hexanedioyl dichloride and benzene. This reaction needs reagent AlCl3. The yield is 58%.
Uses: This chemical can prepare 1,2-diphenylcyclohexene. This reaction needs reagent TiCl3, Zn-Cu and solvent 1,2-dimethoxy-ethane.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)CCCCC(=O)c2ccccc2
(2)InChI: InChI=1/C18H18O2/c19-17(15-9-3-1-4-10-15)13-7-8-14-18(20)16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2
(3)InChIKey: VRBLNWVVFVBNRK-UHFFFAOYAZ