3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate

• ChemBase ID: 156340
• Molecular Formular: C21H24Cl2O4
• Molecular Mass: 411.31886
• Monoisotopic Mass: 410.10516461
• SMILES: CCC(C)(C)C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl
• Canonical SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C
• InChI: InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3
• InChIKey: DTDSAWVUFPGDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl 2,2-dimethylbutanoate
• IUPAC Traditional name: spirodiclofen
• Synonyms: 3-(2,4-Dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl) 2,2-dimethylbutyrate; Spirodiclofen; 3-(2,4-二氯苯基)-2-氧代-1-氧杂螺[4.5]癸-3-烯-4-基)-2,2-二甲基丁酸酯; 螺螨酯

Database IDs

• CAS Number: 148477-71-8
• MDL Number: MFCD04972571
• PubChem SID: 24860391; 162250478
• PubChem CID: 177863

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.6199164
• LogD (pH = 7.4): 6.6199164
• Log P: 6.6199164
• Molar Refractivity: 105.5601 cm^3
• Polarizability: 41.638287 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C21H24Cl2O4

DETAILS

Sigma Aldrich - 33654

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