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Molecule
Thymolphthalein
CAS: 125-20-2 · C28H30O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125-20-2
- Molecular Formula
- C28H30O4
- Molecular Mass
- 430.54 g/mol
Identifiers
CAS Registry Number
125-20-2
SMILES
Cc1cc(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)cc2C)OC(=O)c2ccccc21
InChI Key
LDKDGDIWEUUXSH-UHFFFAOYSA-N
InChI
InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
Names and Synonyms
- Thymolphthalein Common Name
- 1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]- Synonym
- Phenolphthalein, 5′,5′′-diisopropyl-2′,2′′-dimethyl- Synonym
- Thymolphthalein Synonym
- 3,3-Bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-1(3H)-isobenzofuranone Synonym
- 3,3-Bis(4-hydroxy-3-isopropyl-6-methyl)phthalide Synonym
- 2′,2′′-Diisopropyl-5′,5′′-dimethylphenolphthalein Synonym
- NSC 2186 Synonym
- 2-[(4-Hydroxy-5-isopropyl-2-methylphenyl)(5-isopropyl-2-methyl-4-oxo-2,5-cyclohexadien-1-ylidene)methyl]benzoic acid Synonym
- 3,3-Bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one Synonym
- 3,3-Bis-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-3H-isobenzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.54 g/mol | CAS Common Chemistry |
| 430.54400000000015 g/mol | RDKit | |
| 430.544 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thymolphthalein | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C=2C=CC=CC12)(C3=CC(=C(O)C=C3C)C(C)C)C4=CC(=C(O)C=C4C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LDKDGDIWEUUXSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 253 °C | CAS Common Chemistry |
| Name | Thymolphthalein | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 66.75999999999999 Ų | RDKit |
| 66.76 Ų | RDKit | |
| LogP | 6.423740000000006 | RDKit |
| 6.4237 | RDKit | |
| Molar Refractivity | 125.60510000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3214 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 430.21440943999994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| 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.
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MW = 430.54 g/mol. Edit any field — others recompute live.
