4-Butylaniline - ≥97% , CAS No.104-13-2

CAS: 104-13-2 Cat. No.: B100731 Formula: CH₃(CH₂)₃C₆H₄NH₂ Molecular Weight: 149.23 Beilstein Registry Number: 12(1)503 EC Number: 203-177-4

GRADE & PURITY ≥97%

Synonyms

4-Butylbenzenamine | Aniline, p-butyl- | DTXSID8021856 | SCHEMBL111607 | 4-n-Butylaniline | 4-n-butyl-aniline | 4-n-butyl aniline | AKOS000119870 | 4-Butylaniline, 97% | MFCD00007925 | p-Butylaniline | 4-n-butyl benzenamine | Benzenamine, 4-butyl- | BRN 1

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

4-Butylbenzenamine | Aniline, p-butyl- | DTXSID8021856 | SCHEMBL111607 | 4-n-Butylaniline | 4-n-butyl-aniline | 4-n-butyl aniline | AKOS000119870 | 4-Butylaniline, 97% | MFCD00007925 | p-Butylaniline | 4-n-butyl benzenamine | Benzenamine, 4-butyl- | BRN 1

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

4-Butylaniline is a mammalian retinoid cycle inhibitor that reversibly suppresses the recovery of the outward R(2) component of ERC (early receptor current) from Vitamin A and 11-cis-retinal-loaded cells.

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488180529
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180529
• Canonical Smiles: CCCCC1=CC=C(C=C1)N
• IUPAC Name: 4-butylaniline
• InChIKey: OGIQUQKNJJTLSZ-UHFFFAOYSA-N
• INCHI: 1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3
• Isomeric SMILES: CCCCC1=CC=C(C=C1)N
• WGK Germany: 3
• RTECS: BW9470000
• UN Number: 2810
• Molecular Weight: 149.23
• Beilstein: 12(1)503
• Reaxy-Rn: 1447268
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1447268&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aniline and substituted anilines
• Alternative Parents: Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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: Soluble in water
• Sensitivity: Air sensitive
• Refractive Index: 1.535
• Flash Point(°F): 215.6 °F
• Flash Point(°C): 102 °C
• Boil Point(°C): 133-134°C/14mmHg
• Molecular Weight: 149.230 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 149.12 Da
• Monoisotopic Mass: 149.12 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 93.000
• 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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