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| CAS No.: | 3160-35-8 |
|---|---|
| Name: | 4-Hydroxybenzylideneacetone |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C10H10 O2 |
| Molecular Weight: | 162.188 |
| Synonyms: | 3-Buten-2-one,4-(p-hydroxyphenyl)- (6CI,7CI,8CI);(4-Hydroxybenzylidene)acetone;4-(4-Hydroxyphenyl)-3-buten-2-one;4-(4'-Hydroxyphenyl)-3-buten-2-one;4-(p-Hydroxyphenyl)-3-buten-2-one;4-Hydroxybenzalacetone;4-Hydroxystyrylmethyl ketone;NSC 26516;p-Hydroxybenzalacetone; |
| EINECS: | 221-607-9 |
| Density: | 1.138 g/cm3 |
| Melting Point: | 108-111°C |
| Boiling Point: | 318.1 °C at 760 mmHg |
| Flash Point: | 134.8 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | 36/37/38 |
| Safety: | 26-37 |
| PSA: | 37.30000 |
| LogP: | 1.99440 |
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Specification
This chemical is called 4-Hydroxybenzylideneacetone, and its systematic name is 4-(4-hydroxyphenyl)but-3-en-2-one. With the molecular formula of C10H10O2, its molecular weight is 162.19. The CAS registry number of this chemical is 3160-35-8, and its product category is Aromatic Ketones (substituted).
Other characteristics of the 4-Hydroxybenzylideneacetone can be summarised as followings: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.32; (6)ACD/BCF (pH 7.4): 10.29; (7)ACD/KOC (pH 5.5): 185.02; (8)ACD/KOC (pH 7.4): 184.42; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 48.68 cm3; (15)Molar Volume: 142.4 cm3; (16)Polarizability: 19.3×10-24cm3; (17)Surface Tension: 45.5 dyne/cm; (18)Density: 1.138 g/cm3; (19)Flash Point: 134.8 °C; (20)Enthalpy of Vaporization: 58.19 kJ/mol; (21)Boiling Point: 318.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000198 mmHg at 25°C.
Production method of this chemical: The 4-Hydroxybenzylideneacetone could be obtained by the reactants of 4-hydroxy-benzaldehyde and propan-2-one. This reaction needs the reagent of aq. NaOH. The yield is 67 %. In addition, this reaction should be taken for 15 minutes. The other condition is irradiation.
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Uses of this chemical: The 4-(4-hydroxy-phenyl)-butan-2-one could be obtained by the reactant of 4-Hydroxybenzylideneacetone. This reaction needs the reagents of cyclohexane and AlCl3, and the solvent of CH2Cl2. The yield is 95 %. This reaction should be taken for 15 hours at the temperature of 20 °C.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable gloves when you use it. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(C=Cc1ccc(O)cc1)C
2.InChI: InChI=1/C10H10O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h2-7,12H,1H3
3.InChIKey: OCNIKEFATSKIBE-UHFFFAOYAN