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Molecule
(-)-Catechol
CAS: 18829-70-4 · C15H14O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18829-70-4
- Molecular Formula
- C15H14O6
- Molecular Mass
- 290.27 g/mol
Identifiers
CAS Registry Number
18829-70-4
SMILES
Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChI Key
PFTAWBLQPZVEMU-HIFRSBDPSA-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+/m1/s1
Names and Synonyms
- (-)-Catechol Common Name
- (-)-Catechin Synonym
- L-Catechin Synonym
- l-Catechin Synonym
- (-)-Catechol Synonym
- l-Catechol Synonym
- NSC 81746 Synonym
- (-)-(2S,3R)-Catechin Synonym
- ent-Catechin Synonym
- (-)-(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol Synonym
- (2S,3R)-Ent-catechin Synonym
- (2S,3R)-Catechin Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R)- Synonym
- Catechol, (-)- Synonym
- 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S-trans)- Synonym
- (2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol 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 | |
| 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+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PFTAWBLQPZVEMU-HIFRSBDPSA-N | CAS Common Chemistry |
| Melting Point | 93-96 °C | CAS Common Chemistry |
| Name | (-)-Catechol | 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
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MW = 290.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O6.
