2-Phenyllevulinic acid , CAS No.4439-87-6

CAS: 4439-87-6 Cat. No.: P1026588 Formule: C₁₁H₁₂O₃ Poids moléculaire: 192.210 Numéro CE: 621-221-4

Storage

Room temperature

Specifications

Conditions de stockage de stockage

Room temperature

Noms et identifiants

Sourires canoniques

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

IUPAC Name

4-oxo-2-phenylpentanoic acid

InChIKey

VUGQILCTHFEHDB-UHFFFAOYSA-N

INCHI

1S/C11H12O3/c1-8(12)7-10(11(13)14)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,13,14)

Poids moléculaire

192.210

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Classe: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Benzene and substituted derivatives Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Gamma-keto acid - Benzenoid - Monocyclic benzene moiety - Ketone - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• External Descriptors: Not available

Data sources

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

Propriétés chimiques et physiques

• Poids moléculaire: 192.210 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.079 Da
• Monoisotopic Mass: 192.079 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 217.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4439-87-6, the molecular formula is C11H12O3, and the molecular weight is 192.210 g/mol. InChIKey VUGQILCTHFEHDB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.