1-Ethynylcyclohexylamine - ≥95% , CAS No.30389-18-5

CAS: 30389-18-5 Cat. No.: E300716 Molecular Weight: 123.2 EC Number: 250-172-8

GRADE & PURITY ≥95%

Synonyms

1-ETHYNYL-1-AMINOCYCLOHEXANE | 1-ethynyl-1-amino-cyclohexane | BS-22262 | 1-Ethynylcyclohexylamine, 98% | 1-ethynylcyclohexan-1-amine | BP-12341 | EINECS 250-172-8 | EN300-764009 | MFCD00001489 | SCHEMBL132392 | UNII-Z445AV6Q6J | 1-ethynylcyclohexyl amine

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-ETHYNYL-1-AMINOCYCLOHEXANE | 1-ethynyl-1-amino-cyclohexane | BS-22262 | 1-Ethynylcyclohexylamine, 98% | 1-ethynylcyclohexan-1-amine | BP-12341 | EINECS 250-172-8 | EN300-764009 | MFCD00001489 | SCHEMBL132392 | UNII-Z445AV6Q6J | 1-ethynylcyclohexyl amine

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C#CC1(CCCCC1)N
• IUPAC Name: 1-ethynylcyclohexan-1-amine
• InChIKey: GDKOYYDQISQOMH-UHFFFAOYSA-N
• INCHI: 1S/C8H13N/c1-2-8(9)6-4-3-5-7-8/h1H,3-7,9H2
• Isomeric SMILES: C#CC1(CCCCC1)N
• WGK Germany: 3
• Molecular Weight: 123.2
• Reaxy-Rn: 507176
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507176&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Cyclohexylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Cyclohexylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylamines
• Alternative Parents: Acetylides Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexylamine - Acetylide - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Amine - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Flash Point(°F): 107.6 °F
• Flash Point(°C): 42 °C
• Boil Point(°C): 65-66°C/20mmHg
• Molecular Weight: 123.200 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 123.105 Da
• Monoisotopic Mass: 123.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 134.000
• 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