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214671

Sigma-Aldrich

3-Acetylcoumarin

96%

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About This Item

Empirical Formula (Hill Notation):
C11H8O3
CAS Number:
Molecular Weight:
188.18
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22

Assay

96%

form

solid

mp

119-122 °C (lit.)

SMILES string

CC(=O)C1=Cc2ccccc2OC1=O

InChI

1S/C11H8O3/c1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2-6H,1H3

InChI key

CSPIFKKOBWYOEX-UHFFFAOYSA-N

General description

FTIR and FT-Raman spectra of 3-acetylcoumarin has been reported. 3-Acetylcoumarin undergoes condensation with aryl aldehydes in chloroform in the presence of piperidine to yield coumarin derivatives containing 4-arylbut-3-en-2-one moiety.

Storage Class Code

11 - Combustible Solids

WGK

WGK 3

Flash Point(F)

Not applicable

Flash Point(C)

Not applicable

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Puja Kapoor et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 83(1), 74-81 (2011-09-10)
The present work stems from our interest in the synthesis, characterization and biological evaluation of lanthanide(III) complexes of a class of coumarin based imines which have been prepared by the interaction of hydrated lanthanide(III) chloride with the sodium salts of
Anuradha Ramoji et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 68(3), 504-509 (2007-03-03)
Laser Raman (3500-50 cm(-1)) and IR (4000-400 cm(-1)) spectral measurements have been made on the laboratory prepared solid 3-acetylcoumarin. Molecular electronic energy, equilibrium geometrical structure and harmonic vibrational spectra have been computed at the RHF/6-31G(d,p) and B3LYP/6-31G(d,p) levels of theory.
Rekha S Hunoor et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 77(4), 838-844 (2010-09-14)
Co(II), Ni(II), Cu(II) and Zn(II) complexes with a new heterocyclic Schiff base derived by the condensation of isonicotinoylhydrazide and 3-acetylcoumarin have been synthesized. ¹H, ¹³C and 2D HETCOR NMR analyses confirm the formation of title compound and existence of the
V Arjunan et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 109, 79-89 (2013-03-19)
3-Acetylcoumarin (3AC) was synthesised by a Knoevenagel reaction. Conformational analysis using the B3LYP method was also carried out to determine the most stable conformation of the compound. FTIR and FT-Raman spectra of 3AC have been recorded in the range 4000-400
M Takeshita et al.
Research communications in molecular pathology and pharmacology, 88(1), 123-126 (1995-04-01)
In the incubation of 3-acetylcoumarin in rat liver supernatant fraction (S-9), four metabolites were isolated, and two of which were inseparable diastereomeric mixture as a major product. However, when 3-acetylcoumarin was fermented with baker's yeast (Saccharomyces cerevisiae), only two compounds

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