4-tert-Butylbenzylamine - ≥98%(GC) , CAS No.39895-55-1

CAS: 39895-55-1 Cat. No.: T137589 Molecular Weight: 163.26 Beilstein Registry Number: 12(3)2757 EC Number: 254-681-6 PubChem CID: 2735655

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS000131017 | 4-tert-butylbenzyl amine | B1587 | DTXSID60192930 | SCHEMBL11653 | 4-tert-Butylbenzylamine | (4-(tert-butyl)phenyl)methanamine | 4-(tert-butyl)benzyl amine | 4-(tert-butyl)benzylamine | 4-t-butylbenzyl amine | FT-0639587 | (4-tert-Butylphe

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

AKOS000131017 | 4-tert-butylbenzyl amine | B1587 | DTXSID60192930 | SCHEMBL11653 | 4-tert-Butylbenzylamine | (4-(tert-butyl)phenyl)methanamine | 4-(tert-butyl)benzyl amine | 4-(tert-butyl)benzylamine | 4-t-butylbenzyl amine | FT-0639587 | (4-tert-Butylphe

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)CN
• IUPAC Name: (4-tert-butylphenyl)methanamine
• InChIKey: MPWSRGAWRAYBJK-UHFFFAOYSA-N
• INCHI: 1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)CN
• WGK Germany: 3
• PubChem CID: 2735655
• Molecular Weight: 163.26
• Beilstein: 12(3)2757
• Reaxy-Rn: 2961797

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenylmethylamines Benzylamines Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix with water.
• Sensitivity: air sensitive ;light sensitive
• Refractive Index: 1.52
• Flash Point(°F): 224.6 °F
• Flash Point(°C): 107 °C
• Boil Point(°C): 124°C/16mmHg
• Molecular Weight: 163.260 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 163.136 Da
• Monoisotopic Mass: 163.136 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 126.000
• 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