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3-(Propionyloxy)benzoic acid - ≥97%, high purity , CAS No.51988-36-4

COA

Grade & Purity:

≥97%

Cas Number: 51988-36-4
Molecular Weight: 194.18
PubChem CID: 18762077

In stock

Item Number

B729405

Grouped product items
SKU	Size	Availability	Price
B729405-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$33.90
B729405-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$112.90
B729405-25g	25g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,437.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol esters
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol esters
Alternative Parents	Benzoic acids Phenoxy compounds Benzoyl derivatives Carboxylic acid esters Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenol ester - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	3-propanoyloxybenzoic acid
INCHI	InChI=1S/C10H10O4/c1-2-9(11)14-8-5-3-4-7(6-8)10(12)13/h3-6H,2H2,1H3,(H,12,13)
InChIKey	KDSHSYUJJSWWNU-UHFFFAOYSA-N
Smiles	CCC(=O)OC1=CC=CC(=C1)C(=O)O
Isomeric SMILES	CCC(=O)OC1=CC=CC(=C1)C(=O)O
PubChem CID	18762077
Molecular Weight	194.18

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	194.180 g/mol
XLogP3	2.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	194.058 Da
Monoisotopic Mass	194.058 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	224.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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