1,6-bis(8-methylnonyl) hexanedioate

• ChemBase ID: 109152
• Molecular Formular: C26H50O4
• Molecular Mass: 426.6728
• Monoisotopic Mass: 426.37091008
• SMILES: CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C)C
• InChI: InChI=1S/C26H50O4/c1-23(2)17-11-7-5-9-15-21-29-25(27)19-13-14-20-26(28)30-22-16-10-6-8-12-18-24(3)4/h23-24H,5-22H2,1-4H3
• InChIKey: YKGYQYOQRGPFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,6-bis(8-methylnonyl) hexanedioate
• IUPAC Traditional name: diisodecyl adipate
• Synonyms: DIISODECYL ADIPATE; Diisodecyl adipate; 己二酸二异癸酯

Database IDs

• CAS Number: 27178-16-1
• EC Number: 248-299-9
• MDL Number: MFCD00048392
• PubChem SID: 24869664; 162096090; 24862906
• PubChem CID: 33733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.4499655
• LogD (pH = 7.4): 8.4499655
• Log P: 8.4499655
• Molar Refractivity: 125.1316 cm^3
• Polarizability: 50.147587 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: hexane, toluene, ethanol and acetone: soluble; water and propylene glycol: insoluble
• Melting Point: 27.4 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.916 g/mL at 20 °C; 0.916 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.452; n20/D 1.452(lit.)

Safety Information

• RTECS: AV1485000
• German water hazard class: nwg
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: Selectophore™; technical grade
• Linear Formula: C10H21O2C(CH2)4CO2C10H21

DETAILS

MP Biomedicals - 05210045

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 460214

Application
Plasticizer
Packaging
100 mL in poly bottle

Sigma Aldrich - 36841

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH