4-Butylbenzoic Acid

CAT: 0572-TRC-B809285-1GSize: 1 gDry Ice: NoHazardous: No

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CAT#:0572-TRC-B809285-1GSize:1 g

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CAS Number

20651-71-2

Synonyms

p-Butylbenzoic Acid; 4-n-Butylbenzoic Acid; p-n-Butylbenzoic Acid;

Hazard Statement

Harmful if swallowed

Purity

>95% (HPLC)

Smiles

CCCCc1ccc(cc1)C(=O)O

Molecular Formula

C11H14O2

Molecular Weight

178.23

Shipping Conditions

Room Temperature

Storage Conditions

-20°C

Chemical Information

4-Butylbenzoic acid

CAS Number	20651-71-2
PubChem CID	88631
IUPAC Name	4-butylbenzoic acid
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	4
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	157

SMILES

CCCCC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

InChIKey

JFKUBRAOUZEZSL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20651-71-2

CID: 88631

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	178.099379685
Monoisotopic Mass	178.099379685
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	157
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

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Catalog	Name
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TRC-B709960-1G	2-tert-Butylbenzoic Acid
TRC-B709960-100MG	2-tert-Butylbenzoic Acid
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TRC-D494315-2.5G	4,4'-Dithiobisphenylbutyric Acid
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TRC-D445695-2.5G	4,4-Difluorocyclohexanecarboxylic Acid
D494310	4,4'-Dithiobisphenylacetic Acid

Alternative Products

Catalog	Name
OR79869-01	4-Butylbenzoic acid
RG-E141088-01	4-tert-Butylbenzoic acid
264156-01	4-n-Butylbenzoic acid
433445-01	4-tert-Butylbenzoic Acid
FB70860-01	4-tert-Butylbenzoic acid hydrazide
433446-01	4-tert-Butylbenzoic-d13 Acid
OR1070431-01	3-Butylbenzoic acid
DEB94564	2-Amino-4-tert-butylbenzoic acid
266342-01	4-tert-Butylbenzoic acid methyl ester
OR1040535-01	4-Bromo-2-tert-Butylbenzoic acid

4-Butylbenzoic Acid

Chemical Information

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