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Molecule
5-Tert-Butylisophthalic Acid
CAS: 2359-09-3 · C12H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2359-09-3
- Molecular Formula
- C12H14O4
- Molecular Mass
- 222.24 g/mol
Identifiers
CAS Registry Number
2359-09-3
SMILES
CC(C)(C)c1cc(C(=O)O)cc(C(=O)O)c1
InChI Key
BJLUCDZIWWSFIB-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Tert-Butylisophthalic Acid Synonym
- 1,3-Benzenedicarboxylic acid, 5-(1,1-dimethylethyl)- Synonym
- Isophthalic acid, 5-tert-butyl- Synonym
- 5-(1,1-Dimethylethyl)-1,3-benzenedicarboxylic acid Synonym
- 5-tert-Butylisophthalic acid Synonym
- 5-tert-Butyl-1,3-benzenedicarboxylic acid Synonym
- 5-tert-Butyl-m-phthalic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.23999999999998 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 |
| 2.3805 | RDKit | |
| Molar Refractivity | 59.06060000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 222.089208928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O4.
