Hexapropymate , CAS No.358-52-1

CAS: 358-52-1 Cat. No.: H1066495 Summenformel: C₁₀H₁₅NO₂ Molekulargewicht: 181.230 EG-Nummer: EINECS206-618-9

Storage

Room temperature

Specifications

Storage

Room temperature

Namen und Kennungen

• Kanonisches Lächeln: C#CCC1(CCCCC1)OC(=O)N
• IUPAC Name: (1-prop-2-ynylcyclohexyl) carbamate
• InChIKey: MIRHIEAGDGUXKL-UHFFFAOYSA-N
• INCHI: 1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)
• Molekulargewicht: 181.230

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Klasse Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Ebene5 Amino acids and derivatives
          • Ebene6 Carbamic acids and derivatives
            • Ebene7 Carbamate esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Klasse: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Carbamic acids and derivatives
• Direct Parent: Carbamate esters
• Alternative Parents: Organic carbonic acids and derivatives Acetylides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Carbamic acid ester - Carbonic acid derivative - Acetylide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 181.230 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 181.11 Da
• Monoisotopic Mass: 181.11 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 233.000
• 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