Caprolactam - ≥99% , CAS No.105-60-2

CAS: 105-60-2 Cat. No.: C111700 Formula: C₆H₁₁NO Molecular Weight: 113.16 Beilstein Registry Number: 106934 EC Number: 203-313-2

GRADE & PURITY ≥99%

Synonyms

Caprolon B | e-Kaprolaktam | Hexahydro-2H-azepin-2-one | 6-Caprolactam | hexahydro 2H Azepin 2 one | NSC-117393 | Tarnamid T | 2-Oxohexamethylenimine | caprolactim | Stylon | UNII-6879X594Z8 | .epsilon.-Caprolactam | AI3-14515 | cis-Hexahydro-2-azepinone

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

ε-Caprolactam can be used as a precursor for the production of nylon-6 by ring-opening polymerization.It is also microwave irradiated with ε caprolactone in the presence of an anionic catalyst to yield poly(ε caprolactam-co-ε-caprolactone).

Specifications

Synonyms

Caprolon B | e-Kaprolaktam | Hexahydro-2H-azepin-2-one | 6-Caprolactam | hexahydro 2H Azepin 2 one | NSC-117393 | Tarnamid T | 2-Oxohexamethylenimine | caprolactim | Stylon | UNII-6879X594Z8 | .epsilon.-Caprolactam | AI3-14515 | cis-Hexahydro-2-azepinone

Specifications & Purity

≥99%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

504751451

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751451

Canonical Smiles

C1CCC(=O)NCC1

IUPAC Name

azepan-2-one

InChIKey

JBKVHLHDHHXQEQ-UHFFFAOYSA-N

INCHI

1S/C6H11NO/c8-6-4-2-1-3-5-7-6/h1-5H2,(H,7,8)

Isomeric SMILES

C1CCC(=O)NCC1

WGK Germany

1

RTECS

CM3675000

Molecular Weight

113.16

Beilstein

106934

Reaxy-Rn

106934

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=106934&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Lactams
      • Subclass Caprolactams

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Lactams
• Subclass: Caprolactams
• Intermediate Tree Nodes: Not available
• Direct Parent: Caprolactams
• Alternative Parents: Azepanes Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Caprolactam - Azepane - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
• External Descriptors: a lactam

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(non-human)

Mus musculus (284745 Activities)

Explore this target

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 benzene, ethanol, water, chloroform, methanol, tetrahydrofurfuryl alcohol, ether, dimethylformamide, chlorinated hydrocarbons, cyclohexene and petroleum fractions.
• Sensitivity: Moisture sensitive
• Refractive Index: 1.4935
• Flash Point(°F): 305.6 °F
• Flash Point(°C): 125 °C
• Boil Point(°C): 136-138 °C/10 mmHg (lit.)
• Melt Point(°C): 68-71°C
• Molecular Weight: 113.160 g/mol
• XLogP3: -0.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 113.084 Da
• Monoisotopic Mass: 113.084 Da
• Topological Polar Surface Area: 29.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 90.500
• 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