4-(4-(Tert-butyl)phenoxy)-1-morpholinobutan-1-one , CAS No.432528-75-1

CAS: 432528-75-1 Cat. No.: T981506 Molecular Weight: 305.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)OCCCC(=O)N2CCOCC2
• IUPAC Name: 4-(4-tert-butylphenoxy)-1-morpholin-4-ylbutan-1-one
• InChIKey: SZVUMVCXQPVGMW-UHFFFAOYSA-N
• INCHI: 1S/C18H27NO3/c1-18(2,3)15-6-8-16(9-7-15)22-12-4-5-17(20)19-10-13-21-14-11-19/h6-9H,4-5,10-14H2,1-3H3
• Molecular Weight: 305.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Morpholines Tertiary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Morpholine - Oxazinane - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organoheterocyclic compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane 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

Chemical and Physical Properties

• Molecular Weight: 305.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 305.199 Da
• Monoisotopic Mass: 305.199 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 337.000
• 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