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Molecule
Catechin
CAS: 7295-85-4 · C15H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7295-85-4
- Molecular Formula
- C15H14O6
- Molecular Mass
- 290.27 g/mol
Identifiers
CAS Registry Number
7295-85-4
SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChI Key
PFTAWBLQPZVEMU-UYWMCZCJNA-N
InChI
InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/s2
Names and Synonyms
- Catechin Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-rel- Synonym
- Catechol, (±)- Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, trans-(±)- Synonym
- rel-(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol Synonym
- dl-Catechin Synonym
- dl-Catechol Synonym
- (±)-Catechol Synonym
- (±)-Catechin Synonym
- DL-Catechin Synonym
- rac-Catechin Synonym
- Racemic catechin Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, trans- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 290.27 g/mol | CAS Common Chemistry |
| 290.271 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Catechin | CAS Common Chemistry |
| Canonical SMILES | OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 | CAS Common Chemistry |
| InChI | InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=PFTAWBLQPZVEMU-UYWMCZCJNA-N | CAS Common Chemistry |
| Melting Point | 212-216 °C | CAS Common Chemistry |
| Name | (±)-Catechol | CAS Common Chemistry |
| Catechin | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 110.38000000000001 Ų | RDKit |
| 110.38 Ų | RDKit | |
| LogP | 1.5460999999999998 | RDKit |
| 1.5461 | RDKit | |
| 1.48 | chempirical lib | |
| Molar Refractivity | 72.62300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 290.079038168 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 290.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O6.
