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

CAS: 118134-30-8 Cat. No.: S114994 Molecular Weight: 297.48 EC Number: 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

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

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Pubchem Sid: 528775635
• Canonical Smiles: 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
• Isomeric SMILES: CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C
• WGK Germany: 3
• PubChem CID: 86160
• UN Number: 3082
• Molecular Weight: 297.48

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Discover Target: THRB

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Aspergillus niger (16508 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 147 °C
• Flash Point(°C): 147°C
• Molecular Weight: 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