4-Butoxy-3-methoxy-benzaldehyde - ≥97% , CAS No.51301-87-2

CAS: 51301-87-2 Cat. No.: B354572 Fórmula: C₁₂H₁₆O₃ Peso molecular: 208.26 Número EC: 159-457-0

GRADE & PURITY ≥97%

Synonyms

A828523 | BBL014079 | MFCD01157219 | SCHEMBL686103 | Z56860231 | AKOS000201791 | Vanillin, butyl ether | BB 0243266 | FT-0639984 | VS-04164 | STK347114 | ST005664 | DTXSID10366361 | 3-methoxy-4-butoxybenzaldehyde | 4-butyloxy-3-methoxybenzaldehyde | E8954

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A828523 | BBL014079 | MFCD01157219 | SCHEMBL686103 | Z56860231 | AKOS000201791 | Vanillin, butyl ether | BB 0243266 | FT-0639984 | VS-04164 | STK347114 | ST005664 | DTXSID10366361 | 3-methoxy-4-butoxybenzaldehyde | 4-butyloxy-3-methoxybenzaldehyde | E8954

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488192055

Sonrisas canónicas

CCCCOC1=C(C=C(C=C1)C=O)OC

IUPAC Name

4-butoxy-3-methoxybenzaldehyde

InChIKey

VDQRSBASPLRAOM-UHFFFAOYSA-N

INCHI

1S/C12H16O3/c1-3-4-7-15-11-6-5-10(9-13)8-12(11)14-2/h5-6,8-9H,3-4,7H2,1-2H3

Isómeros SMILES

CCCCOC1=C(C=C(C=C1)C=O)OC

Peso molecular

208.26

Reaxy-Rn

1971982

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1971982&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzaldehydes Anisoles Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Methoxybenzene - Phenol ether - Benzoyl - Benzaldehyde - Anisole - Aryl-aldehyde - Alkyl aryl ether - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

• Punto de ebullición (°C): 140-141° C at 2 mmHg
• Punto de fusión (°C): 30-31° C
• Peso molecular: 208.250 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.11 Da
• Monoisotopic Mass: 208.11 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 182.000
• 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