laevulinic acid - AR, Moligand™, ≥99% , CAS No.123-76-2

CAS: 123-76-2 Cat. No.: L104281 Fórmula: C₅H₈O₃ Peso molecular: 116.12 Beilstein Registry Number: 506796 Número EC: 204-649-2

CALIDAD & PUREZA AR, Moligand™, ≥99%

Synonyms

4-Oxopentanoic acid|4-oxo-pentanoic acid|4-Ketovaleric acid|4-Oxovaleric acid|gamma-Ketovaleric acid

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Descripción general

Levulinic acid, an organic acid, is mainly used as a cigarette additive.

Especificaciones

Sinónimos

4-Oxopentanoic acid | 4-oxo-pentanoic acid | 4-Ketovaleric acid | 4-Oxovaleric acid | gamma-Ketovaleric acid

Especificaciones y pureza

AR, Moligand™, ≥99%

Condiciones de almacenamiento de almacenamiento

Protected from light,Room temperature,Desiccated

Enviado en

Normal

Grado

AR, Moligand™

Pureza

≥99%

Nombres e identificadores

Pubchem Sid

528769409

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528769409

Sonrisas canónicas

CC(=O)CCC(=O)O

IUPAC Name

4-oxopentanoic acid

InChIKey

JOOXCMJARBKPKM-UHFFFAOYSA-N

INCHI

1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

Isómeros SMILES

CC(=O)CCC(=O)O

WGK Alemania

3

RTECS

OI1575000

Número ONU

3261

Peso molecular

116.12

Beilstein

506796

Reaxy-Rn

506796

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506796&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Keto acids and derivatives
• Subclass: Gamma-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Gamma-keto acids and derivatives
• Alternative Parents: Short-chain keto acids and derivatives Ketones Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Gamma-keto acid - Short-chain keto acid - Ketone - Monocarboxylic acid or derivatives - 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 gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.
• External Descriptors: Oxo fatty acids

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

Objetivos asociados (humanos)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water ( 675g/L at 20°C).
• Sensibilidad: Light Sensitive
• Punto de congelación (°C): 29 °C
• Índice de refracción: 1.44
• Punto de inflamación (°F): 278°F
• Punto de inflamación (°C): 137℃
• Punto de ebullición (°C): 246°C
• Punto de fusión (°C): 33-35°C
• Peso molecular: 116.110 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 116.047 Da
• Monoisotopic Mass: 116.047 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 106.000
• 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