1,3-Cyclohexanediamine (cis- and trans- mixture) - ≥95%(GC) , CAS No.3385-21-5

CAS: 3385-21-5 Cat. No.: C153345 Molecular Weight: 114.19 EC Number: 222-194-8

GRADE & PURITY ≥95%(GC)

Synonyms

EINECS 222-194-8 | EN300-2011942 | cyclohexane-1.3-diamine | TL4XC50613 | BP-20217 | W-109888 | DTXSID10863163 | BS-22668 | AKOS000164147 | SCHEMBL63567 | MFCD00059563 | UNII-TL4XC50613 | 1,3-Cyclohexanediamine, AldrichCPR | 1,3-CYCLOHEXANEDIAMINE | cyclo

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

EINECS 222-194-8 | EN300-2011942 | cyclohexane-1.3-diamine | TL4XC50613 | BP-20217 | W-109888 | DTXSID10863163 | BS-22668 | AKOS000164147 | SCHEMBL63567 | MFCD00059563 | UNII-TL4XC50613 | 1, 3-Cyclohexanediamine, AldrichCPR | 1, 3-CYCLOHEXANEDIAMINE | cyclo

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488182506
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182506
• Canonical Smiles: C1CC(CC(C1)N)N
• IUPAC Name: cyclohexane-1,3-diamine
• InChIKey: GEQHKFFSPGPGLN-UHFFFAOYSA-N
• INCHI: 1S/C6H14N2/c7-5-2-1-3-6(8)4-5/h5-6H,1-4,7-8H2
• Isomeric SMILES: C1CC(CC(C1)N)N
• RTECS: GU8750000
• Molecular Weight: 114.19
• Reaxy-Rn: 1919869
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1919869&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: Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Cyclohexylamine - 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
• Refractive Index: 1.49
• Flash Point(°C): 79 °C
• Boil Point(°C): 194 °C
• Molecular Weight: 114.190 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 114.116 Da
• Monoisotopic Mass: 114.116 Da
• Topological Polar Surface Area: 52.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1