Cardamomin
Properties
- Molecular formula
- C16H14O4
- Molar mass
- 270.28 g/mol
- Exact mass
- 270.0892 Da
- Melting point
- 203–205 °C
- logP
- 3.00Crippen estimate
- Polar surface area
- 66.8 Ų
- H-bond donors / acceptors
- 2 / 4
- Rotatable bonds
- 4
- Double bonds
- EE/Z, in SMILES order
Hazards
Warning
- H400 Very toxic to aquatic life95% of notifiers
Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P273, P391, P501
Identifiers
CAS number
19309-14-9SMILES
COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1InChIKey
NYSZJNUIVUBQMM-BQYQJAHWSA-NInChI
InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.54 (d, J = 16.8 Hz, 1H), 7.42 (m, J = 7.7, 1.6 Hz, 2H), 7.33 (m, J = 7.7 Hz, 2H), 7.26 (m, J = 7.7, 1.6 Hz, 1H), 6.67 (d, J = 16.8 Hz, 1H), 6.01 (d, J = 1.6 Hz, 1H), 5.94 (d, J = 1.6 Hz, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 3.80 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 190.8, 162.4, 162.3, 157.5, 140.5, 137.5, 128.4, 127.7, 126.1, 126.1, 102.4, 95.2, 93.9, 56.0.[M + H]+
[M + H]+ Calcd for C16H15O4 271.0965[M + Na]+
[M + Na]+ Calcd for C16H14NaO4 293.0784[M − H]−
[M − H]− Calcd for C16H13O4 269.0819Elemental analysis
Anal. Calcd for C16H14O4: C, 71.10; H, 5.22.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
6 names
- 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-
- Chalcone, 2′,4′-dihydroxy-6′-methoxy-
- 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (E)-
- (2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one
- Cardamonin
- Alpinetin chalcone
Work with Cardamomin
Similar compounds
Flavokavain B1775-97-978 % similar
2′-Hydroxy-4,4′,6′-trimethoxychalcone3420-72-265 % similar
2′,4,4′,6′-Tetrahydroxychalcone73692-50-959 % similar
Xanthohumol6754-58-152 % similar
4′-Methoxychalcone959-23-948 % similar
2′-Hydroxychalcone1214-47-748 % similar
4′-Hydroxychalcone2657-25-248 % similar
Desmethoxycurcumin22608-11-347 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.