4-Propoxybenzaldehyde - ≥97%(GC) , CAS No.5736-85-6

CAS: 5736-85-6 Cat. No.: P160153 Molecular Weight: 164.2 EC Number: 611-515-0 PubChem CID: 79812

GRADE & PURITY ≥97%(GC)

Synonyms

Coumarin, 3-(2-benzimidazolyl)-7-(diethylamino)- | BBL027802 | Propoxybenzaldehyde | 1,4-Propoxybenzaldehyde | Benzaldehyde, p-propoxy- | 4-n-Propoxybenzaldehyde | NSC32509 | NSC-32509 | 4-Propyloxybenzaldehyde | p-Propoxybenzaldehyde | 4-Propoxybenzaldeh

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

General description：

Kinetic constants for the inhibition of the diphenolase activity of mushroom tyrosinase by 4-propoxybenzaldehyde was evaluated. 

application：

4-Propoxybenzaldehyde was used in the preparation of (2S,4S,5R)-(±)-2-(4-propoxyphenyl)-3,4-dimethyl-5-phenyl-1,3-oxazolidine via condensation with 1-ephedrine.

Specifications

Synonyms

Coumarin, 3-(2-benzimidazolyl)-7-(diethylamino)- | BBL027802 | Propoxybenzaldehyde | 1, 4-Propoxybenzaldehyde | Benzaldehyde, p-propoxy- | 4-n-Propoxybenzaldehyde | NSC32509 | NSC-32509 | 4-Propyloxybenzaldehyde | p-Propoxybenzaldehyde | 4-Propoxybenzaldeh

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488185779
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185779
• Canonical Smiles: CCCOC1=CC=C(C=C1)C=O
• IUPAC Name: 4-propoxybenzaldehyde
• InChIKey: FGXZWMCBNMMYPL-UHFFFAOYSA-N
• INCHI: 1S/C10H12O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h3-6,8H,2,7H2,1H3
• Isomeric SMILES: CCCOC1=CC=C(C=C1)C=O
• WGK Germany: 3
• RTECS: CU7700000
• PubChem CID: 79812
• Molecular Weight: 164.2
• Reaxy-Rn: 743408

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Alkyl aryl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Benzoyl - Benzaldehyde - Aryl-aldehyde - Alkyl aryl ether - Monocyclic benzene moiety - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.55
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 112 °C/5 mmHg
• Molecular Weight: 164.200 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 164.084 Da
• Monoisotopic Mass: 164.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 126.000
• 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