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Tert-Amylbenzene

CAT: 0926-CAA04995-01Size: 0.25 gDry Ice: NoHazardous: No
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CAT#:0926-CAA04995-01Size:0.25 g
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CAS Number
2049-95-8
MDL Number
MFCD00015187
Smiles
CCC (C) (C) C1=CC=CC=C1
Molecular Formula
C11H16
Molecular Weight
148.25 g/mol
Controlled
No

Chemical Information

tert-Amylbenzene
CAS Number2049-95-8
PubChem CID16295
IUPAC Name2-methylbutan-2-ylbenzene
Molecular FormulaC11H16
Molecular Weight148.24
XLogP4.7
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity107
SMILES
CCC(C)(C)C1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-4-11(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3
InChIKey
QHTJSSMHBLGUHV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of tert-Amylbenzene
CAS: 2049-95-8
CID: 16295
Formula: C11H16
MW: 148.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.24
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count2
Exact Mass148.125200510
Monoisotopic Mass148.125200510
Topological Polar Surface Area0 Ų
Heavy Atom Count11
Formal Charge0
Complexity107
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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