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4-tert-Butylacetophenone

CAT: 0572-TRC-B690505-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B690505-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
943-27-1
Synonyms
Ebastine Imp. B (EP); 1-[4-(1,1-Dimethylethyl)phenyl]ethanone; Ebastine Related Compound B; Ebastine Impurity B
Hazard Statement
Flammable liquid and vapour; UN number: UN1224; Packing Group: III
Purity
>95% (HPLC)
Smiles
CC(=O)c1ccc(cc1)C(C)(C)C
Molecular Formula
C12 H16 O
Molecular Weight
176.25
InChI
InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
Additionnal Information
IUPAC name: 1-(4-tert-butylphenyl)ethanone
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

p-tert-Butylacetophenone
CAS Number943-27-1
PubChem CID13669
IUPAC Name1-(4-tert-butylphenyl)ethanone
Molecular FormulaC12H16O
Molecular Weight176.25
XLogP3.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count13
Formal Charge0
Complexity180
SMILES
CC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
InChIKey
UYFJYGWNYQCHOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of p-tert-Butylacetophenone
CAS: 943-27-1
CID: 13669
Formula: C12H16O
MW: 176.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.25
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass176.120115130
Monoisotopic Mass176.120115130
Topological Polar Surface Area17.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity180
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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