3-Butoxyphenol - ≥96%(GC) , CAS No.18979-72-1

CAS: 18979-72-1 Cat. No.: B152843 Peso molecular: 166.22 Número EC: 242-715-2

GRADE & PURITY ≥96%(GC)

Synonyms

ButylResorcinol-d9 | Resorcinol Monobutyl Ether | SCHEMBL875417 | 3-Butoxyphenol, AldrichCPR | D83059 | 3-n-butoxyphenol | B0701 | MFCD00058976 | EINECS 242-715-2 | Resorcinmonobutylather | 3-(n-butoxy)phenol | DTXSID70172405 | AS-10380 | 3-n-butyloxyphen

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

ButylResorcinol-d9 | Resorcinol Monobutyl Ether | SCHEMBL875417 | 3-Butoxyphenol, AldrichCPR | D83059 | 3-n-butoxyphenol | B0701 | MFCD00058976 | EINECS 242-715-2 | Resorcinmonobutylather | 3-(n-butoxy)phenol | DTXSID70172405 | AS-10380 | 3-n-butyloxyphen

Especificaciones y pureza

≥96%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥96%(GC)

Nombres e identificadores

• Pubchem Sid: 488186452
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186452
• Sonrisas canónicas: CCCCOC1=CC=CC(=C1)O
• IUPAC Name: 3-butoxyphenol
• InChIKey: VGIJZDWQVCXVNL-UHFFFAOYSA-N
• INCHI: 1S/C10H14O2/c1-2-3-7-12-10-6-4-5-9(11)8-10/h4-6,8,11H,2-3,7H2,1H3
• Isómeros SMILES: CCCCOC1=CC=CC(=C1)O
• Peso molecular: 166.22
• Reaxy-Rn: 2437449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2437449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

Propiedades químicas y físicas

• Sensibilidad: Air Sensitive
• Índice de refracción: 1.52
• Punto de ebullición (°C): 269°C(lit.)
• Peso molecular: 166.220 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 166.099 Da
• Monoisotopic Mass: 166.099 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 114.000
• 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