1,9-bis(6-methylheptyl) nonanedioate

• ChemBase ID: 137216
• Molecular Formular: C25H48O4
• Molecular Mass: 412.64622
• Monoisotopic Mass: 412.35526002
• SMILES: CC(C)CCCCCOC(=O)CCCCCCCC(=O)OCCCCCC(C)C
• Canonical SMILES: CC(CCCCCOC(=O)CCCCCCCC(=O)OCCCCCC(C)C)C
• InChI: InChI=1S/C25H48O4/c1-22(2)16-10-8-14-20-28-24(26)18-12-6-5-7-13-19-25(27)29-21-15-9-11-17-23(3)4/h22-23H,5-21H2,1-4H3
• InChIKey: CYNJQGPDCDNZBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-bis(6-methylheptyl) nonanedioate
• IUPAC Traditional name: 1,9-bis(6-methylheptyl) nonanedioate
• Synonyms: Diisooctyl azelate; 壬二酸二异辛酯

Database IDs

• CAS Number: 26544-17-2
• EC Number: 203-091-7
• MDL Number: MFCD00011744
• PubChem SID: 162231481; 24857686
• PubChem CID: 66934

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

• Boiling Point: 208-210 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 0.905 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.451(lit.)

Safety Information

• RTECS: CM2000000
• German water hazard class: -

Product Information

• Grade: technical grade
• Description: mixture of C8 isomers
• Linear Formula: C8H17O2C(CH2)7CO2C8H17