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4-Isobutylacetophenone

CAT: 0926-FI11279-03Size: 500 gDry Ice: NoHazardous: No
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CAT#:0926-FI11279-03Size:500 g
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CAS Number
38861-78-8
Synonyms
1-[4- (2-Methylpropyl) phenyl]ethanone
MDL Number
MFCD00027393
Smiles
CC (C) CC1=CC=C (C=C1) C (=O) C
Molecular Formula
C12H16O
Molecular Weight
176.25 g/mol
Controlled
No

Chemical Information

4'-Isobutylacetophenone

a toxic degradation product of ibuprofen, in river and sewage water samples

CAS Number38861-78-8
PubChem CID93214
IUPAC Name1-[4-(2-methylpropyl)phenyl]ethanone
Molecular FormulaC12H16O
Molecular Weight176.25
XLogP3.3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity164
SMILES
CC(C)CC1=CC=C(C=C1)C(=O)C
InChI
InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
InChIKey
KEAGRYYGYWZVPC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4'-Isobutylacetophenone
CAS: 38861-78-8
CID: 93214
Formula: C12H16O
MW: 176.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.25
XLogP33.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass176.120115130
Monoisotopic Mass176.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity164
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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