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Trolox
CAS: 53188-07-1 | C14H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53188-07-1
Molecular Formula:
C14H18O4
Molecular Mass:
250.29 g/mol
Names and Synonyms:
Trolox
2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-, (±)-
3,4-Dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-1-benzopyran-2-carboxylic acid
(±)-6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid
Trolox C
6-Hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid
Trolox
(±)-Trolox
(R,S)-6-Hydroxy-2,5,7,8-tetramethyl-2-chromanecarboxylic acid
6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-chromene-2-carboxylic acid
2H-1-Benzopyran-2-carboxylic acid, 3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-
Identifiers:
SMILES:
Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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 | 250.29 g/mol | CAS Common Chemistry |
| 250.29399999999995 g/mol | RDKit | |
| 250.120509056 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 |
| Molar Refractivity | 67.30760000000004 | RDKit |
