4-isobutylbenzoicacid

CAT: 1596-AR-I01109-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-I01109-01Size:10 Units

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CAS Number

38861-88-0

Synonyms

4-isobutylbenzoicacid; 4- (2-Methylpropyl) benzoic Acid; 4-Isobutylbenzoic Acid; NSC 168984; p- (2-Methylpropyl) benzoic Acid; p-Isobutylbenzoic Acid

Molecular Formula

C11H14O2

Molecular Weight

178.23

API Name

Ibuprofen

Chemical Information

4-Isobutylbenzoic acid

CAS Number	38861-88-0
PubChem CID	38111
IUPAC Name	4-(2-methylpropyl)benzoic acid
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	3.7
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	167

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

CAS: 38861-88-0

CID: 38111

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	3.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	167
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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AR-V06284-01	3- (Methyl-d3) -D-Valine-4,4,4,4',4',4'-d6 Hydrochloride
AR-V06283-01	3- (Methyl-d3) -L-Valine-4,4,4,4',4',4'-d6 Hydrochloride
AR-A06596-01	4,4'-Methylenedianiline
AR-P31062-01	4,4'-Azoxydiphenol
AR-D06569-01	4,4'-DDT
AR-M02540-01	4,4?-Diphenoquinone
AR-H01076-01	4,4-Dipropylheptane
AR-P31131-01	4,4'-Oxydiacetophenone

Catalog	Name
PC6412	4,4,4-Trifluorobutyl 4,4,4-trifluorobutanoate
PC5215	4,4,4,4',4',4'-Hexafluorovaline hydrochloride
OR1011275-01	4,4',4'',4'''-Methanetetrayltetraphenol
OR1011273-01	4,4',4'',4'''-Methanetetrayltetrabenzaldehyde
OR1011238-01	4,4,4,4-Silanetetrayltetrabenzaldehyde
PC450233-01	4,4,4,4',4',4'-Hexafluorovaline, ethyl ester
PC4810-01	4,4,4,4',4',4'-Hexafluoro-DL-valine
HY-W099255-01	Ethyl 4,4,4,4',4',4'-hexafluoro-DL-valinate
OR1011274-01	4,4',4'',4'''-Methanetetrayltetrabenzoic Acid
IN11625	(4,4′,4′′,4′′′-Tetraaminophthalocyaninato) cobalt