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

CAS: 123-76-2 Cat. No.: L104281 Formule: C₅H₈O₃ Poids moléculaire: 116.12 Beilstein Registry Number: 506796 Numéro CE: 204-649-2

QUALITÉ & PURETÉ 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

Vue d’ensemble

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

Spécifications

Synonymes

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

Spécifications et pureté

AR, Moligand™, ≥99%

Conditions de stockage de stockage

Protected from light,Room temperature,Desiccated

Expédié en

Normal

Grade

AR, Moligand™

Pureté

≥99%

Noms et identifiants

Pubchem Sid

528769409

Pubchem Sid Url

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

Sourires canoniques

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)

Isomères SMILES

CC(=O)CCC(=O)O

WGK Allemagne

3

RTECS

OI1575000

Numéro ONU

3261

Poids moléculaire

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
    • 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: 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
• 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: 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

Cibles associées (humaines)

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in water ( 675g/L at 20°C).
• Sensibilité: Light Sensitive
• Point de congélation (°C): 29 °C
• Indice de réfraction: 1.44
• Point d'éclair (°F): 278°F
• Point d'éclair (°C): 137℃
• Point d'ébullition (°C): 246°C
• Point de fusion (°C): 33-35°C
• Poids moléculaire: 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