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Sodium Cromoglicate Impurity 31

CAT: 1299-RM-C182731-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-C182731-01Size:10 mg
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CAS Number
2747-05-9
Synonyms
4-methyl-2-oxo-2H-chromen-7-yl acetate
Molecular Formula
C12H10O4
Molecular Weight
218.21
Target Alternative Name
Sodium Cromoglicate
Product Name Synonym
4-methyl-2-oxo-2H-chromen-7-yl acetate

Chemical Information

4-Methylumbelliferyl acetate

4-methylumbelliferyl acetate is an acetate ester consiting of umbelliferone carrying a 7-O-acetyl group. It has a role as a plant metabolite. It is a member of coumarins and an acetate ester. It is functionally related to an umbelliferone.

CAS Number2747-05-9
PubChem CID366
IUPAC Name(4-methyl-2-oxochromen-7-yl) acetate
Molecular FormulaC12H10O4
Molecular Weight218.20
XLogP2
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity345
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OC(=O)C
InChI
InChI=1S/C12H10O4/c1-7-5-12(14)16-11-6-9(15-8(2)13)3-4-10(7)11/h3-6H,1-2H3
InChIKey
HXVZGASCDAGAPS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methylumbelliferyl acetate
CAS: 2747-05-9
CID: 366
Formula: C12H10O4
MW: 218.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.20
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass218.05790880
Monoisotopic Mass218.05790880
Topological Polar Surface Area52.6 Ų
Heavy Atom Count16
Formal Charge0
Complexity345
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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