({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine

• ChemBase ID: 90347
• Molecular Formular: C18H35NO2
• Molecular Mass: 297.476
• Monoisotopic Mass: 297.26677937
• SMILES: O1C2(OCC1CN(CCC)CC)CCC(C(C)(C)C)CC2
• Canonical SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
• InChI: 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
• InChIKey: PUYXTUJWRLOUCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({8-tert-butyl-1,4-dioxaspiro[4.5]decan-2-yl}methyl)(ethyl)propylamine
• IUPAC Traditional name: spiroxamine; impulse
• Synonyms: Spiroxamine; N-Ethyl-N-propyl-8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-ylmethylamine; N-Ethyl-N-propyl-8-tert-butyl-1,4-dioxaspiro[4.5]dec-2-ylmethylamine; Spiroxamine; 8-(1,1-Dimethylethyl)-N-ethyl-N-propyl-1,4-dioxaspiro[4.5]decane-2-methanamine; Impulse; KWG 4168; Prosper; Prosper Hoggar; Spiroketalamine; Spiroxamine; N-乙基-N-丙基-8-叔丁基-1,4-二氧杂螺环[4.5]癸-2-基甲胺; 螺噁茂胺

Database IDs

• CAS Number: 118134-30-8
• MDL Number: MFCD03095708
• PubChem SID: 24870179; 162077164
• PubChem CID: 86160

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0434662
• LogD (pH = 7.4): 2.4466891
• Log P: 4.3815384
• Molar Refractivity: 88.3808 cm^3
• Polarizability: 35.34121 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 147 °C; 296.6 °F

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/21/22-38-43-50/53
• Safety Statements: 36/37/39-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H317-H332-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of diastereomers
• Empirical Formula (Hill Notation): C18H35NO2

DETAILS

Sigma Aldrich - 46443

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - S683500

Spiroxamine is a spiroketalamine fungicide for use on cereal crops. Spiroxamine inhibits ergosterol synthesis. Spiroxamine is used as agricultural fungicide.

REFERENCES

• Wang, J., et al.: J. Agric. Food Chem., 53, 1857 (2005)
• Abrahim, A., et al.: J. Pharm. Biomed. Anal., 51, 131 (2005)
• Wang, J., et al.: Anal. Bioanal. Chem., 396, 1513 (2005)