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4-Isobutylbenzoic Acid

CAT: 0572-TRC-I809015-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-I809015-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
38861-88-0
Synonyms
4-Isobutylbenzoic Acid
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC(C)Cc1ccc(cc1)C(=O)O
Molecular Formula
C11 H14 O2
Molecular Weight
178.23
InChI
InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
Additionnal Information
IUPAC name: 4-(2-methylpropyl)benzoic acid
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Isobutylbenzoic acid
CAS Number38861-88-0
PubChem CID38111
IUPAC Name4-(2-methylpropyl)benzoic acid
Molecular FormulaC11H14O2
Molecular Weight178.23
XLogP3.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity167
SMILES
CC(C)CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C11H14O2/c1-8(2)7-9-3-5-10(6-4-9)11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKey
VUBBCFWWSKOHTH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Isobutylbenzoic acid
CAS: 38861-88-0
CID: 38111
Formula: C11H14O2
MW: 178.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight178.23
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Exact Mass178.099379685
Monoisotopic Mass178.099379685
Topological Polar Surface Area37.3 Ų
Heavy Atom Count13
Formal Charge0
Complexity167
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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