1-(p-Tolyl)ethylamine - ≥96%(GC)(T) , CAS No.586-70-9

CAS: 586-70-9 Cat. No.: P160184 Molecular Weight: 135.21 Beilstein Registry Number: 12(2)629 EC Number: 443-160-0

GRADE & PURITY ≥96%(GC)(T)

Synonyms

FT-0605288 | 1-(4-Methylphenyl)ethanamine | 1-(4-Methylphenyl)ethanamine # | 1-(4-Methylphenyl)ethylamine | HY-100937 | SB75387 | W-203205 | 1-(4-methylphenyl)ethan-1-amine | Benzenemethanamine, .alpha.,4-dimethyl- | 1-tert-butyl-3-(4-methylphenyl)pyrazol

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

1-(4-Methylphenyl)ethylamine (1-p-tolylethanamine) is a chiral amine.
1-(4-Methylphenyl)ethylamine (1-p-tolylethanamine) may be used in the preparation of 1,1′-(2-thienylmethylene) di-2-naphthol ethyl acetate solvate and (R)-N-(1-p-tolylethyl)-2-methoxyacetamide.

Specifications

Synonyms

FT-0605288 | 1-(4-Methylphenyl)ethanamine | 1-(4-Methylphenyl)ethanamine # | 1-(4-Methylphenyl)ethylamine | HY-100937 | SB75387 | W-203205 | 1-(4-methylphenyl)ethan-1-amine | Benzenemethanamine, .alpha., 4-dimethyl- | 1-tert-butyl-3-(4-methylphenyl)pyrazol

Specifications & Purity

≥96%(GC)(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥96%(GC)(T)

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C(C)N
• IUPAC Name: 1-(4-methylphenyl)ethanamine
• InChIKey: UZDDXUMOXKDXNE-UHFFFAOYSA-N
• INCHI: 1S/C9H13N/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8H,10H2,1-2H3
• Isomeric SMILES: CC1=CC=C(C=C1)C(C)N
• WGK Germany: 2
• UN Number: 2735
• Packing Group: III
• Molecular Weight: 135.21
• Beilstein: 12(2)629
• Reaxy-Rn: 2411643
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2411643&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aralkylamines Organopnictogen compounds Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aralkylamine - Toluene - 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 toluenes. These are compounds containing a benzene ring which bears a methane 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: 1.521
• Flash Point(°F): 177.8 °F
• Flash Point(°C): 81°C(lit.)
• Boil Point(°C): 204°C(lit.)
• Molecular Weight: 135.210 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 135.105 Da
• Monoisotopic Mass: 135.105 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 92.900
• 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

References

1. Fangmei Fu, Congcong Chen, Yutong Lin, Jiawei Lin, Pan Wang, Xiaoqin Ji, Lingling Mao.  (2025)  Engineering Efficient Circularly Polarized Luminescence in Copper(I) Iodides through Supramolecular Chirality Control.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.5c02591]