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

CAS: 123-76-2 Cat. No.: L104281 분자식: C₅H₈O₃ 분자량: 116.12 Beilstein Registry Number: 506796 EC 번호: 204-649-2

등급 & 순도 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

개요

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

사양

동의어

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

사양 및 순도

AR, Moligand™, ≥99%

보관 조건

Protected from light,Room temperature,Desiccated

배송

Normal

등급

AR, Moligand™

순수함

≥99%

이름과 식별자

Pubchem Sid

528769409

Pubchem Sid Url

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

정식 스마일

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)

이성체 SMILES

CC(=O)CCC(=O)O

WGK 독일

3

RTECS

OI1575000

UN 번호

3261

분자량

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
    • 분류 Keto acids and derivatives
      • Subclass Gamma-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water ( 675g/L at 20°C).
• 감도: Light Sensitive
• 동결점(°C): 29 °C
• 굴절률: 1.44
• 발화점(°F): 278°F
• 발화점(°C): 137℃
• 끓는점(°C): 246°C
• 녹는점(°C): 33-35°C
• 분자량: 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