chempirical

Methyl 5-acetylsalicylate

C10H10O4CAS 16475-90-4194.19 g/mol

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OOOHO
AlcoholEsterKetone

Properties

Molecular formula
C10H10O4
Molar mass
194.19 g/mol
Exact mass
194.0579 Da
Melting point
55 °C
logP
1.38Crippen estimate
Polar surface area
63.6 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2

Identifiers

CAS number
16475-90-4
SMILES
COC(=O)c1cc(C(C)=O)ccc1O
InChIKey
XLSMGNNWSRNTIQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3

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Names and synonyms

8 names
  • Benzoic acid, 5-acetyl-2-hydroxy-, methyl ester
  • Methyl 3-acetyl-6-hydroxybenzoate
  • Methyl 5-acetyl-2-hydroxybenzoate
  • 5-Acetyl-2-hydroxybenzoic acid methyl ester
  • Methyl 2-hydroxy-5-acetylbenzoate
  • NSC 67867
  • 5-Acetylsalicylic acid methyl ester
  • Salicylic acid, 5-acetyl-, methyl ester

Work with Methyl 5-acetylsalicylate

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

Same formula

1,3-Dihydroxybenzene diacetate108-58-7 Ferulic acid1135-24-6 1,4-Diacetoxybenzene1205-91-0 Dimethyl terephthalate120-61-6 Dimethyl phthalate131-11-3 Dimethyl isophthalate1459-93-4 Kakuol18607-90-4 4-Acetylphenoxyacetic acid1878-81-5

Elsewhere

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