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hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one - ≥95% , CAS No.71556-70-2

hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one - ≥95% , CAS No.71556-70-2

CAS: 71556-70-2 Cat. No.: H1066865 Molecular Weight: 221.290 EC Number: EINECS275-618-9

COA

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AVAILABLE TO ORDER

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

🧪

Why this grade

≥95% for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

🌡

Storage & shipping

Room temperature Ships Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

📚

Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

Canonical Smiles	CN1CCCCC(C1=O)C2=CC(=O)CCC2
IUPAC Name	1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
InChIKey	XJZQHHIPUDRJGJ-UHFFFAOYSA-N
INCHI	1S/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3
Molecular Weight	221.290

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

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	Cyclohexenones Azepanes Tertiary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Caprolactam - Azepane - Cyclohexenone - Tertiary carboxylic acid amide - Carboxamide group - Cyclic ketone - Ketone - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - 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	Not available
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

3D Structure

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	221.290 g/mol
XLogP3	0.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	221.142 Da
Monoisotopic Mass	221.142 Da
Topological Polar Surface Area	37.400 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	333.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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Reviews

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