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Catechin
CAS: 154-23-4 | C15H14O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
154-23-4
Molecular Formula:
C15H14O6
Molecular Mass:
290.27 g/mol
Names and Synonyms:
Catechin
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-
Catechol
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
d-Catechin
(+)-Catechol
(+)-Catechin
(+)-(2R:3S)-5,7,3′,4′-Tetrahydroxyflavan-3-ol
Catechin
Catechinic acid
Catechuic acid
Catechol (flavan)
D-Catechol
D-(+)-Catechin
Catechin (flavan)
trans-(+)-3,3′,4′,5,7-Flavanpentol
(+)-3′,4′,5,7-Tetrahydroxy-2,3-trans-flavan-3-ol
3-Cyanidanol, (+)-
Catergen
(+)-Cyanidan-3-ol
(+)-Cyanidanol-3
Cianidanol
Cyanidanol
D-Catechin
(+)-Cianidanol
(+)-Cyanidanol
Biocatechin
Sunkatol No. 1
(2R,3S)-(+)-Catechin
Dexcyanidanol
Cyanidol
NSC 2819
Teafuran 30A
Teafuran 30E
HB-MC-TS 35
P 70A
(+)-(2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
Sunphenon 90
PP-S4-1
Identifiers:
SMILES:
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
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
Key Properties
Boiling Point
629.2 °C
CAS Common Chemistry
Melting Point
214 °C
CAS Common Chemistry
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 | 290.27 g/mol | CAS Common Chemistry |
| 290.271 g/mol | RDKit | |
| 290.079038168 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 |
| LogP | 1.5460999999999998 | RDKit |
| Molar Refractivity | 72.62300000000002 | RDKit |
