Triisoamylamine - ≥95%(GC) , CAS No.645-41-0

CAS: 645-41-0 Cat. No.: T162243 Molecular Weight: 227.44 Beilstein Registry Number: 1720770 EC Number: 211-441-5 PubChem CID: 69525

GRADE & PURITY ≥95%(GC)

Synonyms

1-Butanamine, 3-methyl-N,N-bis(3-methylbutyl)- | Tri-isoamylamin | MFCD00015054 | Triisopentylamine, technical, >=90% (GC) | 3-methyl-N,N-bis(3-methylbutyl)butan-1-amine | QKVUSSUOYHTOFQ-UHFFFAOYSA-N | tris-(3-methyl-butyl)-amine | Tris(3-methylbutyl)amin

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Butanamine, 3-methyl-N, N-bis(3-methylbutyl)- | Tri-isoamylamin | MFCD00015054 | Triisopentylamine, technical, >=90% (GC) | 3-methyl-N, N-bis(3-methylbutyl)butan-1-amine | QKVUSSUOYHTOFQ-UHFFFAOYSA-N | tris-(3-methyl-butyl)-amine | Tris(3-methylbutyl)amin

Specifications & Purity

≥95%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488184343
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184343
• Canonical Smiles: CC(C)CCN(CCC(C)C)CCC(C)C
• IUPAC Name: 3-methyl-N,N-bis(3-methylbutyl)butan-1-amine
• InChIKey: QKVUSSUOYHTOFQ-UHFFFAOYSA-N
• INCHI: 1S/C15H33N/c1-13(2)7-10-16(11-8-14(3)4)12-9-15(5)6/h13-15H,7-12H2,1-6H3
• Isomeric SMILES: CC(C)CCN(CCC(C)C)CCC(C)C
• WGK Germany: 3
• PubChem CID: 69525
• Molecular Weight: 227.44
• Beilstein: 1720770
• Reaxy-Rn: 1720767

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Tertiary amines
          • Level6 Trialkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Tertiary amines
• Direct Parent: Trialkylamines
• Alternative Parents: Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.
• 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: n20/D 1.433
• Flash Point(°F): 170.6 °F
• Flash Point(°C): 77°C(lit.)
• Boil Point(°C): 270°C(lit.)
• Molecular Weight: 227.430 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 9
• Exact Mass: 227.261 Da
• Monoisotopic Mass: 227.261 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 121.000
• 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

References

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