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1-Phenyl-2-methylbutane

CAT: 0572-TRC-P335625-2.5GSize: 2.5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-P335625-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
3968-85-2
Synonyms
Benzene, (2-methylbutyl)-; (2-Methylbutyl)benzene; 1-Phenyl-2-methylbutane; 2-Methyl-1-phenylbutane; Butane, 2-methyl-1-phenyl-
Hazard Statement
Flammable liquid and vapour; UN number: UN3295; Packing Group: III
Smiles
CCC(C)Cc1ccccc1
Molecular Formula
C11 H16
Molecular Weight
148.24
InChI
InChI=1S/C11H16/c1-3-10(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
Additionnal Information
IUPAC name: 2-methylbutylbenzene
Shipping Conditions
Room Temperature

Chemical Information

(2-Methylbutyl)benzene
CAS Number3968-85-2
PubChem CID107203
IUPAC Name2-methylbutylbenzene
Molecular FormulaC11H16
Molecular Weight148.24
XLogP4.1
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Heavy Atom Count11
Formal Charge0
Complexity90
SMILES
CCC(C)CC1=CC=CC=C1
InChI
InChI=1S/C11H16/c1-3-10(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKey
IFDLFCDWOFLKEB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (2-Methylbutyl)benzene
CAS: 3968-85-2
CID: 107203
Formula: C11H16
MW: 148.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.24
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count3
Exact Mass148.125200510
Monoisotopic Mass148.125200510
Topological Polar Surface Area0 Ų
Heavy Atom Count11
Formal Charge0
Complexity90.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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