2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate

• ChemBase ID: 156898
• Molecular Formular: C23H30O4
• Molecular Mass: 370.4819
• Monoisotopic Mass: 370.21440944
• SMILES: Cc1cc(c(c(c1)C)C1=C(C2(CCCC2)OC1=O)OC(=O)CC(C)(C)C)C
• Canonical SMILES: O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3
• InChIKey: GOLXNESZZPUPJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate
• IUPAC Traditional name: spiromesifen
• Synonyms: 3-Mesityl-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl) 3,3-dimethylbutyrate; Spiromesifen; 3-均三甲苯基-2-氧代-1-氧杂螺[4.4]壬-3-烯-4-基)-3,3-二甲基丁酸酯; 螺甲螨酯

Database IDs

• CAS Number: 283594-90-1
• MDL Number: MFCD08458959
• PubChem SID: 162251035
• PubChem CID: 9907412

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9955883
• LogD (pH = 7.4): 5.9955883
• Log P: 5.9955883
• Molar Refractivity: 106.4213 cm^3
• Polarizability: 41.295048 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)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H332-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C23H30O4

DETAILS

Sigma Aldrich - 33599

Legal Information
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