3-Benzoylpropionic acid

CAT: 0804-HY-W001943-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0804-HY-W001943-01Size:25 g

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Description

3-Benzoylpropionic acid can be used as an intermediate in organic synthesis for the preparation of other organic compounds[1].

CAS Number

2051-95-8

UNSPSC

12352200

Hazard Statement

H315, H319, H335

Target

Biochemical Assay Reagents

Type

Biochemical Assay Reagents

Related Pathways

Others

Field of Research

Others

Assay Protocol

https://www.medchemexpress.com/3-benzoylpropionic-acid.html

Purity

99.97

Solubility

DMSO : 200 mg/mL (ultrasonic)

Smiles

O=C(C1=CC=CC=C1)CCC(O)=O

Molecular Formula

C10H10O3

Molecular Weight

178.19

Precautions

H315, H319, H335

References & Citations

[1]Sakai N, et al. One-pot synthesis of tetralin derivatives from 3-benzoylpropionic acids: indium-catalyzed hydrosilylation of ketones and carboxylic acids and intramolecular cyclization[J]. Chemistry Letters, 2015, 44 (11) : 1503-1505.

Shipping Conditions

Room Temperature

Storage Conditions

-20°C, 3 years; 4°C, 2 years (Powder)

Scientific Category

Biochemical Assay Reagents

Clinical Information

No Development Reported

Chemical Information

3-Benzoylpropionic acid

4-oxo-4-phenylbutyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and phenyl substituents at position 4. It has a role as a hapten. It is functionally related to a butyric acid.

CAS Number	2051-95-8
PubChem CID	72871
IUPAC Name	4-oxo-4-phenylbutanoic acid
Molecular Formula	C10H10O3
Molecular Weight	178.18
XLogP	1.3
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	13
Formal Charge	0
Complexity	192

SMILES

C1=CC=C(C=C1)C(=O)CCC(=O)O

InChI

InChI=1S/C10H10O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)

InChIKey

KMQLIDDEQAJAGJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2051-95-8

CID: 72871

Formula: C10H10O3

MW: 178.18

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	178.18
XLogP3	1.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	178.062994177
Monoisotopic Mass	178.062994177
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	192
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
B05590-01	3-Benzoylpropionic Acid
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
C7173-500	3,3-Dimethylglutaric acid
FAA96183-01	3,3-oxydipropanoic acid
TRC-D445368-10MG	3,3-Difluorocyclopentanecarboxylic Acid
TRC-D491725-25G	3,3-Diphenylpropionic Acid
TRC-D263058-250MG	3,3'-Diselenobispropionic Acid
sc-209691	3,3'-Dithiobisbenzoic Acid
sc-347292	3,3-dicyclopropylpropanoic acid
sc-276430	3,3-difluoropentanedioic acid

3-Benzoylpropionic acid

Chemical Information

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