chempirical

7-Ethoxy-4-methylcoumarin

C12H12O3CAS 87-05-8204.22 g/mol

Open in Covalent MOL file
OOO
Ether

Properties

Molecular formula
C12H12O3
Molar mass
204.22 g/mol
Exact mass
204.0786 Da
Melting point
106–108 °C
logP
2.50Crippen estimate
Polar surface area
39.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

Not classified as hazardous under GHS by 91 ECHA notifiers. Aggregated from 91 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
87-05-8
SMILES
CCOc1ccc2c(C)cc(=O)oc2c1
InChIKey
NKRISXMDKXBVRJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • 2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl-
  • Coumarin, 7-ethoxy-4-methyl-
  • 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one
  • 4-Methylumbelliferone ethyl ether
  • 4-Methyl-7-ethoxycoumarin
  • NSC 60561
  • 7-Ethoxy-4-methyl-2H-chromen-2-one

Work with 7-Ethoxy-4-methylcoumarin

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

Similar compounds

7-Methoxy-4-methylcoumarin2555-28-468 % similar O,O-Diethyl O-(4-methyl-2-oxo-2H-1-benzopyran-7-yl) phosphorothioate299-45-666 % similar 7-(Carboxymethoxy)-4-methylcoumarin64700-15-865 % similar 7-Ethoxycoumarin31005-02-461 % similar 4-Methylumbelliferyl acetate2747-05-960 % similar 4-Methylumbelliferyl phosphate3368-04-559 % similar 4-Methylumbelliferyl heptanoate18319-92-156 % similar 4-Methyl-7-diethylaminocoumarin91-44-156 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Ethyl (2E)-4-oxo-4-phenyl-2-butenoate15121-89-8 Ethyl (2E)-4-oxo-4-phenyl-2-butenoate17450-56-5 Benzyl 3-oxocyclobutanecarboxylate198995-91-4 3-Methylbenzofuran-2-carboxylic acid ethyl ester22367-82-4 4-tert-Butylphthalic anhydride32703-79-0 1,1′,1′′-(1,3,5-Benzenetriyl)tris[ethanone]779-90-8 (βS)-4-Hydroxy-β-1-propyn-1-ylbenzenepropanoic acid865233-35-8

Elsewhere

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