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| CAS No.: | 36438-54-7 |
|---|---|
| Name: | FEMA 3753 |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C11H14O2 |
| Molecular Weight: | 178.231 |
| Synonyms: | Tolyl isobutyrate, o-;Cresyl isobutyrate, o-;o-Tolyl isobutyrate;Propanoic acid, 2-methyl-, 2-methylphenyl ester;Methylphenyl isobutyrate, o-; |
| Density: | 1.009 g/cm3 |
| Boiling Point: | 239.718 °C at 760 mmHg |
| Flash Point: | 92.669 °C |
| PSA: | 26.30000 |
| LogP: | 2.55640 |
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Specification
The Tolyl 2-methylpropanoate, o-, with the CAS registry number 36438-54-7, is also known as Propanoic acid, 2-methyl-, 2-methylphenyl ester. It belongs to the product category of Organics. This chemical's molecular formula is C11H14O2 and molecular weight is 178.23. What's more, both its IUPAC name and systematic name are the same which is called (2-Methylphenyl) 2-methylpropanoate.
Physical properties about Tolyl 2-methylpropanoate, o- are: (1)ACD/LogP: 2.872; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89.61; (6)ACD/BCF (pH 7.4): 89.61; (7)ACD/KOC (pH 5.5): 869.19; (8)ACD/KOC (pH 7.4): 869.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.496; (14)Molar Refractivity: 51.643 cm3; (15)Molar Volume: 176.728 cm3; (16)Polarizability: 20.473×10-24cm3; (17)Surface Tension: 32.942 dyne/cm; (18)Density: 1.009 g/cm3; (19)Flash Point: 92.669 °C; (20)Enthalpy of Vaporization: 47.661 kJ/mol; (21)Boiling Point: 239.718 °C at 760 mmHg; (22)Vapour Pressure: 0.039 mmHg at 25 °C.
Uses of Tolyl 2-methylpropanoate, o-: it is used to produce other chemicals. For example, it can produce 1-(2-hydroxy-3-methyl-phenyl)-2-methyl-propan-1-one. The yield is 56 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Oc1ccccc1C)C(C)C
(2) InChI: InChI=1S/C11H14O2/c1-8(2)11(12)13-10-7-5-4-6-9(10)3/h4-8H,1-3H3
(3) InChIKey: FDJBDZVTTXWIQM-UHFFFAOYSA-N