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

CAS: 123-76-2 Cat. No.: L104281 Formula: C₅H₈O₃ Molecular Weight: 116.12 Beilstein Registry Number: 506796 EC Number: 204-649-2

GRADE & PURITY AR, Moligand™, ≥99%

Synonyms

4-Oxopentanoic acid | 4-oxo-pentanoic acid | 4-Ketovaleric acid | 4-Oxovaleric acid | gamma-Ketovaleric acid | 3-Acetylpropionic aci | aevuL | sodium 4-oxopentanoate

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Overview

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

Specifications

Synonyms

4-Oxopentanoic acid | 4-oxo-pentanoic acid | 4-Ketovaleric acid | 4-Oxovaleric acid | gamma-Ketovaleric acid | 3-Acetylpropionic aci | aevuL | sodium 4-oxopentanoate

Specifications & Purity

AR, Moligand™, ≥99%

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Grade

AR, Moligand™

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 528769409
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/528769409
• Canonical Smiles: 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)
• Isomeric SMILES: CC(=O)CCC(=O)O
• WGK Germany: 3
• RTECS: OI1575000
• UN Number: 3261
• Molecular Weight: 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
    • Class Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water ( 675g/L at 20°C).
• Sensitivity: Light Sensitive
• Freezing Point(°C): 29 °C
• Refractive Index: 1.44
• Flash Point(°F): 278°F
• Flash Point(°C): 137℃
• Boil Point(°C): 246°C
• Melt Point(°C): 33-35°C
• Molecular Weight: 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