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| CAS No.: | 65887-08-3 |
|---|---|
| Name: | 2-(METHYLTHIOMETHYL)-3-PHENYLPROPENAL |
| Molecular Structure: | |
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| Formula: | C11H12OS |
| Molecular Weight: | 192.282 |
| Synonyms: | 2-[(Methylthio)methyl]-3-phenyl-2-propenal; |
| Density: | 1.101 g/cm3 |
| Boiling Point: | 349.4 °C at 760 mmHg |
| Flash Point: | 188.8 °C |
| PSA: | 42.37000 |
| LogP: | 2.63190 |
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- Total:21 Page 1 of 1 1
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Specification
The 2-(Methylthiomethyl)-3-phenylpropenal with the cas number 65887-08-3 is also called 2-Propenal,2-[(methylthio)methyl]-3-phenyl-. The IUPAC name is (E)-2-(methylsulfanylmethyl)-3-phenylprop-2-enal. Its molecular formula is C11H12OS. The product category is aldehyde Flavor.
The properties of the chemical are: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.39; (4)ACD/LogD (pH 7.4): 3.39; (5)#H bond acceptors: 1; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 4; (8)Polar Surface Area: 42.37 Å2; (9)Index of Refraction: 1.596; (10)Molar Refractivity: 59.43 cm3; (11)Molar Volume: 174.5 cm3; (12)Polarizability: 23.56×10-24cm3; (13)Surface Tension: 42.4 dyne/cm; (14)nthalpy of Vaporization: 59.38 kJ/mol; (15)Vapour Pressure: 4.73×10-5 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=CC(CSC)=Cc1ccccc1
(2)InChI: InChI=1/C11H12OS/c1-13-9-11(8-12)7-10-5-3-2-4-6-10/h2-8H,9H2,1H3
(3)InChIKey: QJDHQEQDIWDMOT-UHFFFAOYAR