Spiroxamine - analytical standard , CAS No.118134-30-8

CAS: 118134-30-8 Cat. No.: S114994 Summenformel: C₁₈H₃₅NO₂ Molekulargewicht: 297.48 EG-Nummer: 601-505-4 PubChem CID: 86160

GRADE & PURITY Analytical standard

Synonyms

SPIROXAMINE-1 | Spiroxamine isomer II | Spiroxamine, PESTANAL(R), analytical standard | 8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine | (8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine | N-[(8-tert-buty

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SPIROXAMINE-1 | Spiroxamine isomer II | Spiroxamine, PESTANAL(R), analytical standard | 8-(1,1-dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro(4.5)decane-2-methanamine | (8-tert-Butyl-1,4-dioxa-spiro[4.5]dec-2-ylmethyl)-ethyl-propyl-amine | N-[(8-tert-buty

Spezifikationen & Reinheit

analytical standard

Storage

Room temperature

Verschickt in

Normal

Note

Analytischer Standard

Namen und Kennungen

• Pubchem Sid: 528775635
• Kanonisches Lächeln: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
• IUPAC Name: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine
• InChIKey: PUYXTUJWRLOUCW-UHFFFAOYSA-N
• INCHI: 1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3
• Isomere SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
• WGK Deutschland: 3
• PubChem CID: 86160
• UN-Nummer: 3082
• Molekulargewicht: 297.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers
        • Ebene5 Acetals
          • Ebene6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: 1,3-dioxolanes Trialkylamines Oxacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Ketal - Meta-dioxolane - Tertiary aliphatic amine - Tertiary amine - Oxacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• External Descriptors: Pesticides

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

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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)

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NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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Aspergillus niger (16508 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 147 °C
• Flammpunkt (°C): 147°C
• Molekulargewicht: 297.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 297.267 Da
• Monoisotopic Mass: 297.267 Da
• Topological Polar Surface Area: 21.700 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 316.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1