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4-Acetoxyacetophenone

CAT: 0926-FA70736-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-FA70736-01Size:100 g
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CAS Number
13031-43-1
MDL Number
MFCD00017229
Smiles
CC (=O) C1=CC=C (C=C1) OC (=O) C
Molecular Formula
C10H10O3
Molecular Weight
178.18 g/mol
Controlled
No

Chemical Information

p-Acetylphenyl acetate

4-acetoxy acetophenone is a methyl ketone that is acetophenone substituted by an acetoxy group at position 4. It is a member of phenyl acetates and a member of acetophenones. It is functionally related to an acetophenone.

CAS Number13031-43-1
PubChem CID83063
IUPAC Name(4-acetylphenyl) acetate
Molecular FormulaC10H10O3
Molecular Weight178.18
XLogP1.3
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity202
SMILES
CC(=O)C1=CC=C(C=C1)OC(=O)C
InChI
InChI=1S/C10H10O3/c1-7(11)9-3-5-10(6-4-9)13-8(2)12/h3-6H,1-2H3
InChIKey
SMIOEQSLJNNKQF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p-Acetylphenyl acetate
CAS: 13031-43-1
CID: 83063
Formula: C10H10O3
MW: 178.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.18
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass178.062994177
Monoisotopic Mass178.062994177
Topological Polar Surface Area43.4 Ų
Heavy Atom Count13
Formal Charge0
Complexity202
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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