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Molecule
Trolox
CAS: 53188-07-1 · C14H18O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53188-07-1
- Molecular Formula
- C14H18O4
- Molecular Mass
- 250.29 g/mol
Identifiers
CAS Registry Number
53188-07-1
SMILES
Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
InChI Key
GLEVLJDDWXEYCO-UHFFFAOYSA-N
InChI
InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17)
Names and Synonyms
- Trolox Synonym
- 2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (±)- Synonym
- 3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid Synonym
- (±)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid Synonym
- Trolox C Synonym
- 6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid Synonym
- Trolox Synonym
- (±)-Trolox Synonym
- (R,S)-6-Hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic acid Synonym
- 6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-2-carboxylic acid Synonym
- 2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.29 g/mol | CAS Common Chemistry |
| 250.29399999999995 g/mol | RDKit | |
| 250.294 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Trolox | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1(OC=2C(=C(C(O)=C(C2CC1)C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18O4/c1-7-8(2)12-10(9(3)11(7)15)5-6-14(4,18-12)13(16)17/h15H,5-6H2,1-4H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=GLEVLJDDWXEYCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Trolox | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 2.48576 | RDKit |
| 2.4858 | RDKit | |
| 2.69 | chempirical lib | |
| Molar Refractivity | 67.30760000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 250.120509056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 250.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18O4.
