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5-Tert-Butylisophthalic Acid
CAS: 2359-09-3 | C12H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2359-09-3
Molecular Formula:
C12H14O4
Molecular Mass:
222.24 g/mol
Names and Synonyms:
5-Tert-Butylisophthalic Acid
1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)-
Isophthalic acid, 5-tert-butyl-
5-(1,1-Dimethylethyl)-1,3-benzenedicarboxylic acid
5-tert-Butylisophthalic acid
5-tert-Butyl-1,3-benzenedicarboxylic acid
5-tert-Butyl-m-phthalic acid
Identifiers:
SMILES:
CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChI:
InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)
Key Properties
Melting Point
343 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 g/mol | RDKit | |
| 222.089208928 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(C=C(C1)C(C)(C)C)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O4/c1-12(2,3)9-5-7(10(13)14)4-8(6-9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=BJLUCDZIWWSFIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 343 °C | CAS Common Chemistry |
| Name | 5-tert-Butylisophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.3804999999999996 | RDKit |
| Molar Refractivity | 59.06060000000002 | RDKit |
