(-)-Catechol

C15H14O6CAS 18829-70-4290.27 g/mol

Open in Covalent MOL file
OHOHOHOHOOH
AlcoholEtherPhenol

Properties

Molecular formula
C15H14O6
Molar mass
290.27 g/mol
Exact mass
290.0790 Da
Melting point
93–96 °C
logP
1.55Crippen estimate
Polar surface area
110.4 Ų
H-bond donors / acceptors
5 / 6
Rotatable bonds
1
Stereocentres
S, Rin SMILES atom order

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
18829-70-4
SMILES
Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all
  • (-)-Catechin
  • L-Catechin
  • l-Catechol
  • NSC 81746
  • (-)-(2S,3R)-Catechin
  • Ent-Catechin
  • (-)-(2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol
  • (2S,3R)-Ent-catechin
  • (2S,3R)-Catechin
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S,3R)-
  • Catechol, (-)-
  • 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S-trans)-
  • (2S,3R)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Work with (-)-Catechol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(+)-Catechin hydrate88191-48-4Hydrate, enantiomer (+)-Catechin hydrate225937-10-0Hydrate, enantiomer Catechin154-23-4Enantiomer Catechin7295-85-4Enantiomer Epicatechin490-46-0Diastereomer (+)-Epicatechin35323-91-2Diastereomer

Similar compounds

(-)-Gallocatechin3371-27-574 % similar Gallocatechol970-73-074 % similar Epigallocatechin970-74-174 % similar Procyanidin B120315-25-769 % similar Procyanidin B323567-23-969 % similar Procyanidin B229106-49-869 % similar Procyanidin C137064-30-568 % similar Epicatechin gallate1257-08-557 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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