Dodemorph - analytical standard, mixture of isomers , CAS No.1593-77-7

CAS: 1593-77-7 Cat. No.: D114715 Molecular Weight: 281.48 Beilstein Registry Number: 511312 EC Number: 216-474-9

GRADE & PURITY Analytical standard, mixture of isomers

Synonyms

CHEBI:81960 | 4-Cyclododecyl-2,6-dimethylmorpholine # | SCHEMBL29393 | C18786 | dodemorph;4-cyclododecyl-2,6-dimethylmorpholine | Meltatox | Dodemorphe | 22O8GR86F0 | Dodemorphe [ISO-French] | UNII-22O8GR86F0 | Cyclododecane, morpholine deriv. | Dodemorph

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

CHEBI:81960 | 4-Cyclododecyl-2, 6-dimethylmorpholine # | SCHEMBL29393 | C18786 | dodemorph;4-cyclododecyl-2, 6-dimethylmorpholine | Meltatox | Dodemorphe | 22O8GR86F0 | Dodemorphe [ISO-French] | UNII-22O8GR86F0 | Cyclododecane, morpholine deriv. | Dodemorph

Specifications & Purity

analytical standard, mixture of isomers

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC1CN(CC(O1)C)C2CCCCCCCCCCC2
• IUPAC Name: 4-cyclododecyl-2,6-dimethylmorpholine
• InChIKey: JMXKCYUTURMERF-UHFFFAOYSA-N
• INCHI: 1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3
• Isomeric SMILES: CC1CN(CC(O1)C)C2CCCCCCCCCCC2
• WGK Germany: 2
• RTECS: QE0550000
• UN Number: 3077
• Molecular Weight: 281.48
• Beilstein: 511312
• Reaxy-Rn: 511312
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=511312&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: Trialkylamines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Morpholine - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - 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: Morpholine fungicides

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

• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Molecular Weight: 281.500 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 281.272 Da
• Monoisotopic Mass: 281.272 Da
• Topological Polar Surface Area: 12.500 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 234.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1