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

CAS: 502-44-3 Cat. No.: C398060 분자식: C₆H₁₀O₂ 분자량: 114.14 Beilstein Registry Number: 106919 EC 번호: 207-938-1

등급 & 순도 ≥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

사양

동의어

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

사양 및 순도

≥97%

보관 조건

Room temperature,Desiccated

배송

Normal

순수함

≥97%

이름과 식별자

Pubchem Sid

508811330

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

C1CCC(=O)OCC1

WGK 독일

2

RTECS

MO8400000

분자량

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
    • 분류 Lactones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in water (>1 mg/ml at 20 °C), ethanol, acetone, and diethyl ether.
• 굴절률: 1.462-1.464
• 발화점(°F): 228.2 °F
• 발화점(°C): 109℃
• 끓는점(°C): 140 °C/35 mmHg
• 녹는점(°C): -1°C
• 분자량: 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