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Molecule
Catechin
CAS: 154-23-4 · C15H14O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 154-23-4
- Molecular Formula
- C15H14O6
- Molecular Mass
- 290.27 g/mol
Identifiers
CAS Registry Number
154-23-4
SMILES
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChI Key
PFTAWBLQPZVEMU-DZGCQCFKSA-N
InChI
InChI=1S/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+/m0/s1
Names and Synonyms
- Catechin Common Name
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)- Synonym
- Catechol Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)- Synonym
- (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol Synonym
- d-Catechin Synonym
- (+)-Catechol Synonym
- (+)-Catechin Synonym
- (+)-(2R:3S)-5,7,3′,4′-Tetrahydroxyflavan-3-ol Synonym
- Catechin Synonym
- Catechinic acid Synonym
- Catechuic acid Synonym
- Catechol (flavan) Synonym
- D-Catechol Synonym
- D-(+)-Catechin Synonym
- Catechin (flavan) Synonym
- trans-(+)-3,3′,4′,5,7-Flavanpentol Synonym
- (+)-3′,4′,5,7-Tetrahydroxy-2,3-trans-flavan-3-ol Synonym
- 3-Cyanidanol, (+)- Synonym
- Catergen Synonym
- (+)-Cyanidan-3-ol Synonym
- (+)-Cyanidanol-3 Synonym
- Cianidanol Synonym
- Cyanidanol Synonym
- D-Catechin Synonym
- (+)-Cianidanol Synonym
- (+)-Cyanidanol Synonym
- Biocatechin Synonym
- Sunkatol No. 1 Synonym
- (2R,3S)-(+)-Catechin Synonym
- Dexcyanidanol Synonym
- Cyanidol Synonym
- NSC 2819 Synonym
- Teafuran 30A Synonym
- Teafuran 30E Synonym
- HB-MC-TS 35 Synonym
- P 70A Synonym
- (+)-(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol Synonym
- Sunphenon 90 Synonym
- PP-S4-1 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 | |
| Boiling Point | 629.2 °C | 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=1S/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+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PFTAWBLQPZVEMU-DZGCQCFKSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
