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CAS No.: | 6950-09-0 |
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Name: | ACETIC ACID 2-TERT-BUTYL-4-METHYLPHENYL ESTER |
Molecular Structure: | |
Formula: | C13H18O2 |
Molecular Weight: | 206.28 |
Synonyms: | Phenol,2-(1,1-dimethylethyl)-4-methyl-, acetate (9CI);NSC 26491;2-tert-Butyl-4-methylphenyl acetate;Acetic acid 2-tert-butyl-4-methylphenyl ester; |
Density: | 0.982 g/cm3 |
Boiling Point: | 274.2 °C at 760 mmHg |
Flash Point: | 101.5 °C |
PSA: | 26.30000 |
LogP: | 3.21780 |
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The Phenol,2-(1,1-dimethylethyl)-4-methyl-, 1-acetate, with the CAS registry number 6950-09-0, is also known as Acetic acid 2-tert-butyl-4-methylphenyl ester. This chemical's molecular formula is C13H18O2 and molecular weight is 206.28. What's more, its systematic name is 2-tert-Butyl-4-methylphenyl acetate.
Physical properties of Phenol,2-(1,1-dimethylethyl)-4-methyl-, 1-acetate are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.49; (8)Molar Refractivity: 60.8 cm3; (9)Molar Volume: 210 cm3; (10)Polarizability: 24.1×10-24 cm3; (11)Surface Tension: 30.7 dyne/cm; (12)Density: 0.982 g/cm3; (13)Flash Point: 101.5 °C; (14)Enthalpy of Vaporization: 51.26 kJ/mol; (15)Boiling Point: 274.2 °C at 760 mmHg; (16)Vapour Pressure: 0.00547 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1C(C)(C)C)C)C
(2)InChI: InChI=1/C13H18O2/c1-9-6-7-12(15-10(2)14)11(8-9)13(3,4)5/h6-8H,1-5H3
(3)InChIKey: OENHRBOOMNCIEJ-UHFFFAOYSA-N