4-Methylmorpholine N-oxide Hydrate - ≥95% , CAS No.80913-66-2

CAS: 80913-66-2 Cat. No.: D304700 Formula: C5H11NO2.xH2O Molecular Weight: 117.14 EC Number: 849-361-3

GRADE & PURITY ≥95%

Synonyms

4-Methylmorpholine N-oxide monohydrate|70187-32-5|4-Methylmorpholine N-oxide Hydrate|80913-66-2|N-Methylmorpholine N-oxide monohydrate|4-Methylmorpholine 4-oxide hydrate|N-methylmorpholine oxide monohydrate|MFCD00149388|N-methylmorpholine-N-oxide monohydr

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

4-Methylmorpholine N-oxide monohydrate | 70187-32-5 | 4-Methylmorpholine N-oxide Hydrate | 80913-66-2 | N-Methylmorpholine N-oxide monohydrate | 4-Methylmorpholine 4-oxide hydrate | N-methylmorpholine oxide monohydrate | MFCD00149388 | N-methylmorpholine-N-oxide monohydr

Specifications & Purity

≥95%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Canonical Smiles

C[N+]1(CCOCC1)[O-].O

IUPAC Name

4-methyl-4-oxidomorpholin-4-ium;hydrate

InChIKey

WAZPLXZGZWWXDQ-UHFFFAOYSA-N

INCHI

1S/C5H11NO2.H2O/c1-6(7)2-4-8-5-3-6;/h2-5H2,1H3;1H2

Isomeric SMILES

C[N+]1(CCOCC1)[O-].O

Molecular Weight

117.14

Reaxy-Rn

5449441

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5449441&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Trialkyl amine oxides Trisubstituted amine oxides and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine - Trialkyl amine oxide - N-oxide - Dialkyl ether - Ether - Trisubstituted n-oxide - Azacycle - Oxacycle - Organooxygen compound - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organopnictogen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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: 135.160 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 135.09 Da
• Monoisotopic Mass: 135.09 Da
• Topological Polar Surface Area: 28.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 78.500
• 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: 2

XLogP3