ε-Caprolactone - ≥97% , CAS No.502-44-3

CAS: 502-44-3 Cat. No.: C398060 Fórmula: C₆H₁₀O₂ Peso molecular: 114.14 Beilstein Registry Number: 106919 Número CE: 207-938-1

GRAU & PUREZA ≥97%

Synonyms

oxepan-2-one|Epsilon-caprolactone|CAPROLACTONE|6-Hexanolactone|502-44-3|2-Oxepanone|Hexan-6-olide|hexano-6-lactone|6-Hexanolide|1-Oxa-2-oxocycloheptane|1,6-Hexanolide|E-Caprolactone|Placcel M|epsilon-Caprolactone monomer|2-Oxacycloheptanone|24980-41-4|6-H

Storage

Room temperature,Desiccated

Shipped In

Normal

Especificações

Sinónimos

oxepan-2-one | Epsilon-caprolactone | CAPROLACTONE | 6-Hexanolactone | 502-44-3 | 2-Oxepanone | Hexan-6-olide | hexano-6-lactone | 6-Hexanolide | 1-Oxa-2-oxocycloheptane | 1,6-Hexanolide | E-Caprolactone | Placcel M | epsilon-Caprolactone monomer | 2-Oxacycloheptanone | 24980-41-4 | 6-H

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Room temperature,Desiccated

Enviado em

Normal

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

508811330

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811330

Sorrisos canónicos

C1CCC(=O)OCC1

IUPAC Name

oxepan-2-one

InChIKey

PAPBSGBWRJIAAV-UHFFFAOYSA-N

INCHI

1S/C6H10O2/c7-6-4-2-1-3-5-8-6/h1-5H2

SMILES isoméricas

C1CCC(=O)OCC1

WGK Alemanha

2

RTECS

MO8400000

Peso molecular

114.14

Beilstein

106919

Reaxy-Rn

106919

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106919&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Lactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Lactones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Lactones
• Alternative Parents: Oxepanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Caprolactone - Oxepane - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as lactones. These are cyclic esters of hydroxy carboxylic acids, containing a 1-oxacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring.
• External Descriptors: a small molecule

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

Alvos associados (humanos)

PON1 Tbio Serum paraoxonase/arylesterase 1 (96 Activities)

Discover Target: PON1

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in water (>1 mg/ml at 20 °C), ethanol, acetone, and diethyl ether.
• Índice de refração: 1.462-1.464
• Ponto de inflamação (°F): 228.2 °F
• Ponto de inflamação (°C): 109℃
• Ponto de ebulição (°C): 140 °C/35 mmHg
• Ponto de fusão (°C): -1°C
• Peso molecular: 114.140 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.068 Da
• Monoisotopic Mass: 114.068 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 88.500
• 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