octadecyl 4-formylbenzoate

• ChemBase ID: 158244
• Molecular Formular: C26H42O3
• Molecular Mass: 402.60988
• Monoisotopic Mass: 402.3133952
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(cc1)C=O
• Canonical SMILES: CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(cc1)C=O
• InChI: InChI=1S/C26H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29-26(28)25-20-18-24(23-27)19-21-25/h18-21,23H,2-17,22H2,1H3
• InChIKey: DSTQLLFFZIANJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octadecyl 4-formylbenzoate
• IUPAC Traditional name: octadecyl 4-formylbenzoate
• Synonyms: ETH 5444; Octadecyl 4-formylbenzoate; Hydrogen sulfite ionophore I; 4-甲酰基苯甲酸十八烷基酯; 亚硫酸氢根离子载体 I

Database IDs

• CAS Number: 151029-29-7
• MDL Number: MFCD00239500
• Beilstein Number: 6637746
• PubChem SID: 24878516; 162252380
• PubChem CID: 3602245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.237085
• LogD (pH = 7.4): 9.237085
• Log P: 9.237085
• Molar Refractivity: 122.9549 cm^3
• Polarizability: 47.9699 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C26H42O3

DETAILS

Sigma Aldrich - 54110

General description
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Other Notes
Ionophore used in Chromoionophore III (ETH 5350, Fluka 27088) based polymeric membrane sensor for hydrogen sulfite1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH