1-nonan-5-yl 5-(10-{[5-(nonan-5-yloxy)-5-oxopentanoyl]oxy}decyl) pentanedioate

• ChemBase ID: 158254
• Molecular Formular: C38H70O8
• Molecular Mass: 654.9576
• Monoisotopic Mass: 654.5070692
• SMILES: CCCCC(CCCC)OC(=O)CCCC(=O)OCCCCCCCCCCOC(=O)CCCC(=O)OC(CCCC)CCCC
• Canonical SMILES: CCCCC(OC(=O)CCCC(=O)OCCCCCCCCCCOC(=O)CCCC(=O)OC(CCCC)CCCC)CCCC
• InChI: InChI=1S/C38H70O8/c1-5-9-23-33(24-10-6-2)45-37(41)29-21-27-35(39)43-31-19-17-15-13-14-16-18-20-32-44-36(40)28-22-30-38(42)46-34(25-11-7-3)26-12-8-4/h33-34H,5-32H2,1-4H3
• InChIKey: AAEJKGTZDCFBEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nonan-5-yl 5-(10-{[5-(nonan-5-yloxy)-5-oxopentanoyl]oxy}decyl) pentanedioate
• IUPAC Traditional name: 1-nonan-5-yl 5-(10-{[5-(nonan-5-yloxy)-5-oxopentanoyl]oxy}decyl) pentanedioate
• Synonyms: ETH 469; 5,30-Dibutyl-6,12,23,29-tetraoxatetratriacontane-7,11,24,28-tetrane; Bis(1-butylpentyl)decane-1,10-diyl diglutarate; 5,30-二丁基-6,12,23,29-四氧杂三十四烷-7,11,24,28-丁烷; 二戊二酸二(1-丁基戊基)癸烷-1,10-二酯

Database IDs

• CAS Number: 101342-76-1
• MDL Number: MFCD00043109
• PubChem SID: 162252390; 24858460
• PubChem CID: 4523961

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.942362
• LogD (pH = 7.4): 10.942362
• Log P: 10.942362
• Molar Refractivity: 183.7382 cm^3
• Polarizability: 73.77736 Å^3
• Polar Surface Area: 105.2 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C38H70O8

DETAILS

Sigma Aldrich - 30585

General description
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Other Notes
Plasticizer of high lipophilicity1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH