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| CAS No.: | 19271-90-0 |
|---|---|
| Name: | (2-TERT-BUTYLPHENOXY)ACETIC ACID |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C12H16O3 |
| Molecular Weight: | 208.257 |
| Synonyms: | Aceticacid, (o-tert-butylphenoxy)- (6CI,8CI);Acetic acid,[2-(1,1-dimethylethyl)phenoxy]- (9CI);(2-tert-Butylphenoxy)acetic acid;[2-(1,1-Dimethylethyl)phenoxy]ethanoic acid;ZINC04206272;AC1OFIKH;CID7129047;2-(2-Tert-butylphenoxy)acetate; |
| Density: | 1.088±0.06 g/cm3(Predicted) |
| Melting Point: | 140.0-141.0 °C |
| Boiling Point: | 330.9 °C at 760 mmHg |
| Flash Point: | 123.5 °C |
| PSA: | 46.53000 |
| LogP: | 2.44750 |
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Specification
The Acetic acid,2-[2-(1,1-dimethylethyl)phenoxy]- with CAS registry number of 19271-90-0 is also known as [2-(1,1-Dimethylethyl)phenoxy]ethanoic acid. The IUPAC name is 2-(2-Tert-butylphenoxy)acetate. In addition, the formula is C12H16O3 and the molecular weight is 208.25.
Physical properties about Acetic acid,2-[2-(1,1-dimethylethyl)phenoxy]- are: (1)ACD/LogP: 3.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.77; (4)ACD/LogD (pH 7.4): -0.58; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.83; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.53Å2; (13)Flash Point: 123.5 °C; (14)Enthalpy of Vaporization: 60.54 kJ/mol; (15)Boiling Point: 330.9 °C at 760 mmHg; (16)Vapour Pressure: 6.44E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. SMILES: [O-]C(=O)COc1ccccc1C(C)(C)C
2. InChI: InChI=1/C12H16O3/c1-12(2,3)9-6-4-5-7-10(9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)/p-1
3. InChIKey: JGLOJHIYXGMZEW-REWHXWOFAR
4. Std. InChI: InChI=1S/C12H16O3/c1-12(2,3)9-6-4-5-7-10(9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)/p-1
5. Std. InChIKey: JGLOJHIYXGMZEW-UHFFFAOYSA-M