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CAS No.: | 117569-57-0 |
---|---|
Name: | TIMTEC-BB SBB010773 |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C12H12O2 |
Molecular Weight: | 188.226 |
Synonyms: | Benzaldehyde, 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-;4-(3-Hydroxy-3-methylbut-1-yn-1-yl)benzaldehyde;4-(3-Hydroxy-3-methyl-but-1-ynyl)-benzaldehyde;Benzaldehyde, 4-(3-hydroxy-3-methyl-1-butynyl)-; |
Density: | 1.129 g/cm3 |
Boiling Point: | 326.475 °C at 760 mmHg |
Flash Point: | 138.625 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36-43-52 |
Safety: | 26-36/37 |
PSA: | 37.30000 |
LogP: | 1.62150 |
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4-(3-Hydroxy-3-methyl-1-butyn-1-yl)benzaldehyde is an organic compound with the formula C12H12O2, and its systematic name is the same with the product name. With the CAS registry number 117569-57-0, it is also named as Benzaldehyde, 4-(3-hydroxy-3-methyl-1-butynyl)-. In addition, the molecular weight is 188.22.
Physical properties of 4-(3-Hydroxy-3-methyl-1-butyn-1-yl)benzaldehyde are: (1)ACD/LogP: 2.306; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.29; (6)ACD/BCF (pH 7.4): 33.29; (7)ACD/KOC (pH 5.5): 427.86; (8)ACD/KOC (pH 7.4): 427.86; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 54.424 cm3; (15)Molar Volume: 166.779 cm3; (16)Polarizability: 21.575×10-24cm3; (17)Surface Tension: 49.20 dyne/cm; (18)Density: 1.129 g/cm3; (19)Flash Point: 138.625 °C; (20)Enthalpy of Vaporization: 60.032 kJ/mol; (21)Boiling Point: 326.475 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1ccc(C#CC(O)(C)C)cc1
(2)Std. InChI: InChI=1S/C12H12O2/c1-12(2,14)8-7-10-3-5-11(9-13)6-4-10/h3-6,9,14H,1-2H3
(3)Std. InChIKey: SLKHCIZTANAAEH-UHFFFAOYSA-N