N-Butylaniline - ≥98%(GC) , CAS No.1126-78-9

CAS: 1126-78-9 Cat. No.: B140175 Molecular Weight: 149.23 Beilstein Registry Number: 12(3)267 EC Number: 214-425-6

GRADE & PURITY ≥98%(GC)

Synonyms

B0711 | ?N-Phenyl-n-butylamine | BAA12678 | n-Butyl-N-phenylamine | n-Butyl-N-phenylamine # | butylaniline | UNII-R2ZNJ7L2UM | WLN: 4MR | Benzenamine, N-butyl- | NSC7114 | NSC-7114 | EINECS 214-425-6 | UN2738 | UN-2738 | n-Butyl aniline | Benzamine, N-but

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

B0711 | ?N-Phenyl-n-butylamine | BAA12678 | n-Butyl-N-phenylamine | n-Butyl-N-phenylamine # | butylaniline | UNII-R2ZNJ7L2UM | WLN: 4MR | Benzenamine, N-butyl- | NSC7114 | NSC-7114 | EINECS 214-425-6 | UN2738 | UN-2738 | n-Butyl aniline | Benzamine, N-but

Specifications & Purity

≥98%(GC)

Storage

Room temperature, Argon charged

Shipped In

FedEx DG Service

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

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181973
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181973
• Canonical Smiles: CCCCNC1=CC=CC=C1
• IUPAC Name: N-butylaniline
• InChIKey: VSHTWPWTCXQLQN-UHFFFAOYSA-N
• INCHI: 1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
• Isomeric SMILES: CCCCNC1=CC=CC=C1
• WGK Germany: 3
• RTECS: BW9450000
• UN Number: 2738
• Packing Group: II
• Molecular Weight: 149.23
• Beilstein: 12(3)267
• Reaxy-Rn: 2206226
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206226&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Amines
        • Level5 Aralkylamines
          • Level6 Phenylalkylamines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Aralkylamines
• Direct Parent: Phenylalkylamines
• Alternative Parents: Aniline and substituted anilines Secondary alkylarylamines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Benzenoid - Monocyclic benzene moiety - Secondary amine - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalkylamines. These are organic amines where the amine group is secondary and linked on one end to a phenyl group and on the other end, to an alkyl 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

• Solubility: Insoluble in water; Soluble in Alcohol,Benzene,Ether
• Sensitivity: Air Sensitive
• Refractive Index: 1.5320-1.5350
• Flash Point(°F): 222.8 °F
• Flash Point(°C): 106 °C
• Boil Point(°C): 240°C
• Melt Point(°C): -14.4°C
• Molecular Weight: 149.230 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 149.12 Da
• Monoisotopic Mass: 149.12 Da
• Topological Polar Surface Area: 12.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 84.900
• 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

1. Wenfeng Zhao, Xiaoping Chi, Hu Li, Jian He, Jingxuan Long, Yufei Xu, Song Yang.  (2018)  Eco-friendly acetylcholine-carboxylate bio-ionic liquids for controllable N-methylation and N-formylation using ambient CO2 at low temperatures.  GREEN CHEMISTRY,  21  (3): (567-577).  [PMID:] [10.1039/C8GC03549K]

2. Kaineng Huang, Yi He, Xingyu Li, Yuanjiang Pan, Yuanji Gao.  (2024)  Unlocking the Mysteries of the Desorption–Ionization Mechanism via Separate Thermal and Charge Strategies.  ANALYTICAL CHEMISTRY,      [PMID:39568300] [10.1021/acs.analchem.4c03823]