1,5-bis(8-methylnonyl) pentanedioate

• ChemBase ID: 135457
• Molecular Formular: C25H48O4
• Molecular Mass: 412.64622
• Monoisotopic Mass: 412.35526002
• SMILES: CC(C)CCCCCCCOC(=O)CCCC(=O)OCCCCCCCC(C)C
• Canonical SMILES: CC(CCCCCCCOC(=O)CCCC(=O)OCCCCCCCC(C)C)C
• InChI: InChI=1S/C25H48O4/c1-22(2)16-11-7-5-9-13-20-28-24(26)18-15-19-25(27)29-21-14-10-6-8-12-17-23(3)4/h22-23H,5-21H2,1-4H3
• InChIKey: NKTBVFBHWIMHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis(8-methylnonyl) pentanedioate
• IUPAC Traditional name: 1,5-bis(8-methylnonyl) pentanedioate
• Synonyms: Diisodecyl glutarate; 戊二酸二异癸酯

Database IDs

• CAS Number: 29733-18-4
• EC Number: 249-818-1
• MDL Number: MFCD00674045
• PubChem SID: 162229731
• PubChem CID: 62848

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.005397
• LogD (pH = 7.4): 8.005397
• Log P: 8.005397
• Molar Refractivity: 120.5306 cm^3
• Polarizability: 48.304363 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: hexane, toluene, ethanol and acetone: soluble; water and propylene glycol: insoluble
• Boiling Point: >260 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.92 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.449(lit.)

Safety Information

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

Product Information

• Grade: technical grade
• Linear Formula: C10H21O2C(CH2)3CO2C10H21

DETAILS

Sigma Aldrich - 460222

Application
Plasticizer