1,6-bis(nonan-5-yl) hexanedioate

• ChemBase ID: 130942
• Molecular Formular: C24H46O4
• Molecular Mass: 398.61964
• Monoisotopic Mass: 398.33960995
• SMILES: CCCCC(CCCC)OC(=O)CCCCC(=O)OC(CCCC)CCCC
• Canonical SMILES: CCCCC(OC(=O)CCCCC(=O)OC(CCCC)CCCC)CCCC
• InChI: InChI=1S/C24H46O4/c1-5-9-15-21(16-10-6-2)27-23(25)19-13-14-20-24(26)28-22(17-11-7-3)18-12-8-4/h21-22H,5-20H2,1-4H3
• InChIKey: VXQKWLPFTKRXCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(nonan-5-yl) hexanedioate
• IUPAC Traditional name: 1,6-bis(nonan-5-yl) hexanedioate
• Synonyms: BBPA; Bis(1-butylpentyl) adipate; Adipic acid di-5-nonyl ester; Di(5-nonyl) adipate; 二(5-壬基)己二酸酯; 己二酸二-5-壬基酯; 双(1-丁基戊基)己二酸酯

Database IDs

• CAS Number: 77916-77-9
• EC Number: 278-791-9
• MDL Number: MFCD00042947
• Beilstein Number: 6572484
• PubChem SID: 162225220; 24845234
• PubChem CID: 3018744

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.9758472
• LogD (pH = 7.4): 7.9758472
• Log P: 7.9758472
• Molar Refractivity: 115.516 cm^3
• Polarizability: 46.461414 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Density: 0.910 g/mL at 20 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0%; ≥98.0% (GC)
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C24H46O4

DETAILS

Sigma Aldrich - 02150

General description
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Other Notes
Plasticizer employed in polymeric membrane electrodes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH