3-Butylbenzoic acid

CAT: 0127-OR1070431-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1070431-01Size:250 mg

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CAS Number

20651-72-3

MDL Number

MFCD17015437

Purity

95%

Smiles

O=C(O)C1=CC=CC(CCCC)=C1

Chemical Information

3-Butylbenzoic acid

CAS Number	20651-72-3
PubChem CID	13198601
IUPAC Name	3-butylbenzoic acid
Molecular Formula	C11H14O2
Molecular Weight	178.23
XLogP	3.9
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	165

SMILES

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

InChI

InChI=1S/C11H14O2/c1-2-3-5-9-6-4-7-10(8-9)11(12)13/h4,6-8H,2-3,5H2,1H3,(H,12,13)

InChIKey

BDLOUJHJYJKMON-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20651-72-3

CID: 13198601

Formula: C11H14O2

MW: 178.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	178.23
XLogP3	3.9
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	165
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
OR79869-01	4-Butylbenzoic acid
OR75204-01	3,5-Di-tert-butylbenzoic acid
OR1079668-01	2-n-Butylbenzoic acid
OR911294-01	4-tert-Butylbenzoic acid
OR1041867-01	2-Amino-5-tert-butylbenzoic acid
OR1040535-01	4-Bromo-2-tert-Butylbenzoic acid
OR1054946-01	2,5-Di-tert-butylbenzoic acid
BUP18225	3,3-Dimethylglutaric acid
OR83892-01	3,3-Dimethoxypropanoic acid
OR74605-01	3,3-Dimethoxycyclobutanecarboxylic acid

Catalog	Name
HAA49854	3-tert-Butylbenzoic acid
TRC-B809285-1G	4-Butylbenzoic Acid
sc-226269	3,5-Di-tert-butylbenzoic acid
RG-E141088-01	4-tert-Butylbenzoic acid
SLB87435-01	2-Amino-3-tert-butylbenzoic acid
264156-01	4-n-Butylbenzoic acid
TRC-B709960-500MG	2-tert-Butylbenzoic Acid
433445-01	4-tert-Butylbenzoic Acid
B27700-01	P-tert-Butylbenzoic acid 99%
FB70860-01	4-tert-Butylbenzoic acid hydrazide