Name: (2S)-4-methoxy-2-methyl-4-oxo-butanoic acid - ≥97% , CAS No.111266-27-4
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Taxonomic Classification

Taxonomy Tree

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Clase	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Branched fatty acids
Direct Parent	Methyl-branched fatty acids
Alternative Parents	Fatty acid methyl esters Dicarboxylic acids and derivatives Methyl esters Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methyl-branched fatty acid - Fatty acid methyl ester - Fatty acid ester - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Descripción	This compound belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.
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

Estructura 3D

Certificados (CoA, COO, BSE/TSE y tabla de análisis)

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

Analytical Chart:

Propiedades químicas y físicas

Peso molecular	146.140 g/mol
XLogP3	0.100
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	146.058 Da
Monoisotopic Mass	146.058 Da
Topological Polar Surface Area	63.600 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	141.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

Calculadoras de soluciones

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Reseñas

Sonrisas canónicas	CC(CC(=O)OC)C(=O)O
IUPAC Name	(2S)-4-methoxy-2-methyl-4-oxobutanoic acid
InChIKey	UVQYBUYGFBXQGO-BYPYZUCNSA-N
INCHI	1S/C6H10O4/c1-4(6(8)9)3-5(7)10-2/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
Isómeros SMILES	C[C@@H](CC(=O)OC)C(=O)O
CAS alternativo	111266-27-4
PubChem CID	11423665
Peso molecular	146.14

(2S)-4-methoxy-2-methyl-4-oxo-butanoic acid - ≥97% , CAS No.111266-27-4

Specifications