4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one

• ChemBase ID: 157022
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: Cc1cc(c(c(c1)C)C1=C(C2(CCCC2)OC1=O)O)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)C1=C(O)C2(OC1=O)CCCC2
• InChI: InChI=1S/C17H20O3/c1-10-8-11(2)13(12(3)9-10)14-15(18)17(20-16(14)19)6-4-5-7-17/h8-9,18H,4-7H2,1-3H3
• InChIKey: UWNPKBJDSGDYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
• IUPAC Traditional name: 4-hydroxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
• Synonyms: 4-Hydroxy-3-mesityl-1-oxaspiro(4.4)non-3-en-2-one; Spiromesifen Metabolite M01; 4-羟基-3-均三甲苯基-1-氧杂螺(4.4)壬-3-烯-2-酮; 螺甲螨酯代谢物 M01

Database IDs

• CAS Number: 148476-30-6
• MDL Number: MFCD10567354
• PubChem SID: 162251159
• PubChem CID: 54719924

CALCULATED PROPERTIES

• Acid pKa: 6.0660377
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2482686
• LogD (pH = 7.4): 3.0017126
• Log P: 4.352591
• Molar Refractivity: 79.0182 cm^3
• Polarizability: 30.099577 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 2
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H20O3

DETAILS

Sigma Aldrich - 30482

Legal Information
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