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| CAS No.: | 26537-19-9 |
|---|---|
| Name: | Methyl 4-tert-butylbenzoate |
| Molecular Structure: | |
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| Formula: | C12H16O2 |
| Molecular Weight: | 192.258 |
| Synonyms: | Benzoicacid, p-tert-butyl-, methyl ester (6CI,8CI);4-(1,1-Dimethylethyl)benzoic acidmethyl ester;Methyl 4-(1,1-dimethylethyl)benzoate;Methyl p-tert-butylbenzoate;NSC 122690;p-tert-Butylbenzoic acid methyl ester; |
| EINECS: | 247-768-5 |
| Density: | 0.995 g/cm3 |
| Boiling Point: | 257.6 °C at 760 mmHg |
| Flash Point: | 114.1 °C |
| Solubility: | 35mg/L at 20℃ |
| Appearance: | Clear colourless to yellow liquid |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 2.77070 |
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Specification
This chemical is called Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester, and its systematic name is Methyl 4-tert-butylbenzoate. With the molecular formula of C12H16O2, its molecular weight is 192.25. The CAS registry number of this chemical is 26537-19-9. Additionally, its product categories are Aromatic Esters; Acids & Esters; Oplas; C12 to C63; Carbonyl Compounds.
Other characteristics of the Benzoic acid, 4-(1,1-dimethylethyl)-, methyl ester can be summarised as followings: (1)ACD/LogP: 3.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 527.29; (6)ACD/BCF (pH 7.4): 527.29; (7)ACD/KOC (pH 5.5): 3090.62; (8)ACD/KOC (pH 7.4): 3090.62; (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: 1.493; (14)Molar Refractivity: 56.41 cm3; (15)Molar Volume: 194 cm3; (16)Polarizability: 22.36×10-24cm3; (17)Surface Tension: 31.6 dyne/cm; (18)Density: 0.99 g/cm3; (19)Flash Point: 114.1 °C; (20)Enthalpy of Vaporization: 49.52 kJ/mol; (21)Boiling Point: 257.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0144 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OC)c1ccc(cc1)C(C)(C)C
2.InChI: InChI=1/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3
3.InChIKey: UPIJOAFHOIWPLT-UHFFFAOYAO