acetyl 4-[(6-{4-[(acetyloxy)carbonyl]phenoxy}hexyl)oxy]benzoate

• ChemBase ID: 142425
• Molecular Formular: C24H26O8
• Molecular Mass: 442.45844
• Monoisotopic Mass: 442.16276779
• SMILES: CC(=O)OC(=O)c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=O)OC(=O)C
• Canonical SMILES: O=C(c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=O)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H26O8/c1-17(25)31-23(27)19-7-11-21(12-8-19)29-15-5-3-4-6-16-30-22-13-9-20(10-14-22)24(28)32-18(2)26/h7-14H,3-6,15-16H2,1-2H3
• InChIKey: UPRXYEYFWUUHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetyl 4-[(6-{4-[(acetyloxy)carbonyl]phenoxy}hexyl)oxy]benzoate
• IUPAC Traditional name: acetyl 4-[(6-{4-[(acetyloxy)carbonyl]phenoxy}hexyl)oxy]benzoate
• Synonyms: 1,6-Bis(p-acetoxycarbonylphenoxy)hexane; 1,6-双(对乙酰氧羰基苯氧基)己烷

Database IDs

• CAS Number: 151078-50-1
• MDL Number: MFCD07784380
• PubChem SID: 162236655; 24884268
• PubChem CID: 16218034

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.462902
• LogD (pH = 7.4): 4.462902
• Log P: 4.462902
• Molar Refractivity: 115.1744 cm^3
• Polarizability: 45.04606 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H410
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Compostion: dimer, <20%
• Empirical Formula (Hill Notation): C24H26O8

DETAILS

Sigma Aldrich - 657174

Application
Monomer precursor for the synthesis of biodegradable polymers with drug delivery applications.1
Packaging
1 g in glass bottle