1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene

• ChemBase ID: 130436
• Molecular Formular: C25H28O3
• Molecular Mass: 376.48802
• Monoisotopic Mass: 376.20384476
• SMILES: O(c1ccccc1)c1cc(ccc1)COCC(c1ccc(OCC)cc1)(C)C
• Canonical SMILES: CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C
• InChI: InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-26-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3
• InChIKey: YREQHYQNNWYQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene; 1-ethoxy-4-{2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl}benzene
• IUPAC Traditional name: 1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene; trebon
• Synonyms: Ethofenprox; Etofenprox; 2-(4-Ethoxyphenyl)-2-methylpropyl 3-phenoxybenzyl ether; Etofenprox; 1-((2-(4-Ethoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxybenzene; 2-(4-乙氧苯基)-2-甲基丙基 3-苯氧基苄基醚; 醚菊酯

Database IDs

• CAS Number: 80844-07-1
• EC Number: 407-980-2
• MDL Number: MFCD00210287
• PubChem SID: 24860879; 162224715
• PubChem CID: 71245
• CHEBI ID: 39348
• Chemspider ID: 64377
• KEGG ID: D09202
• Unique Ingredient Identifier: 0LD7P9153C
• Wikipedia Title: Etofenprox

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.3045545
• LogD (pH = 7.4): 6.3045545
• Log P: 6.3045545
• Molar Refractivity: 113.315 cm^3
• Polarizability: 44.46422 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C25H28O3

DETAILS

Sigma Aldrich - 34094

Legal Information
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