The IUPAC name of Benzenepropanoic acid,4-(2-methylpropyl)- is 3-[4-(2-methylpropyl)phenyl]propanoic acid. With the CAS registry number 65322-85-2, it is also named as 3-(p-Isobutylphenyl)propionic acid. In addition, its molecular formula is C13H18O2 and its molecular weight is 206.2808.
The other characteristics of Benzenepropanoic acid,4-(2-methylpropyl)- can be summarized as: (1)ACD/LogP: 3.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 51; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 327; (8)ACD/KOC (pH 7.4): 5; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 60.773 cm3; (15)Molar Volume: 199.591 cm3; (16)Polarizability: 24.092×10-24cm3; (17)Surface Tension: 39.069 dyne/cm; (18)Density: 1.034 g/cm3; (19)Flash Point: 224.48 °C; (20)Enthalpy of Vaporization: 60.143 kJ/mol; (21)Boiling Point: 327.445 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)CCc1ccc(cc1)CC(C)C
(2)InChI: InChI=1/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
(3)InChIKey: DYNVRFFVBZVRND-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C13H18O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-6,10H,7-9H2,1-2H3,(H,14,15)
(5)Std. InChIKey: DYNVRFFVBZVRND-UHFFFAOYSA-N
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