Butylurea - ≥96%(N) , CAS No.592-31-4

CAS: 592-31-4 Cat. No.: B152704 Formula: C₅H₁₂N₂O Molecular Weight: 116.16 EC Number: 209-748-4

GRADE & PURITY ≥96%(N)

Synonyms

Butylurea | butyl-urea | Urea, butyl- | NCI-C02131 | AKOS000199394 | Tox21_302837 | butyl urea | UNII-9CPL5NR15K | N-Butylurea, 99% | AS-56323 | NCGC00249150-01 | 9CPL5NR15K | BRN 1744775 | Tox21_202015 | D88864 | FT-0632462 | WLN: ZVM4 | SCHEMBL42513 | S

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Butylurea | butyl-urea | Urea, butyl- | NCI-C02131 | AKOS000199394 | Tox21_302837 | butyl urea | UNII-9CPL5NR15K | N-Butylurea, 99% | AS-56323 | NCGC00249150-01 | 9CPL5NR15K | BRN 1744775 | Tox21_202015 | D88864 | FT-0632462 | WLN: ZVM4 | SCHEMBL42513 | S

Specifications & Purity

≥96%(N)

Storage

Room temperature

Shipped In

Normal

Purity

≥96%(N)

Names and Identifiers

Pubchem Sid

504752168

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752168

Canonical Smiles

CCCCNC(=O)N

IUPAC Name

butylurea

InChIKey

CNWSQCLBDWYLAN-UHFFFAOYSA-N

INCHI

1S/C5H12N2O/c1-2-3-4-7-5(6)8/h2-4H2,1H3,(H3,6,7,8)

Isomeric SMILES

CCCCNC(=O)N

WGK Germany

3

RTECS

YS3675000

Molecular Weight

116.16

Reaxy-Rn

1744775

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744775&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic carbonic acids and derivatives
      • Subclass Ureas

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic carbonic acids and derivatives
• Subclass: Ureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Ureas
• Alternative Parents: Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Urea - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ureas. These are compounds containing two amine groups joined by a carbonyl (C=O) functional 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: Soluble in water, Alcohol, Ether.
• Melt Point(°C): 92-96℃
• Molecular Weight: 116.160 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 116.095 Da
• Monoisotopic Mass: 116.095 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.800
• 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