1,2-bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate

• ChemBase ID: 104522
• Molecular Formular: C26H42O4
• Molecular Mass: 418.60928
• Monoisotopic Mass: 418.30830982
• SMILES: CC(CCOC(=O)c1c(cccc1)C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C
• Canonical SMILES: CC(CC(C)(C)C)CCOC(=O)c1ccccc1C(=O)OCCC(CC(C)(C)C)C
• InChI: InChI=1S/C26H42O4/c1-19(17-25(3,4)5)13-15-29-23(27)21-11-9-10-12-22(21)24(28)30-16-14-20(2)18-26(6,7)8/h9-12,19-20H,13-18H2,1-8H3
• InChIKey: GDJOUZYAIHWDCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(3,5,5-trimethylhexyl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(3,5,5-trimethylhexyl) phthalate
• Synonyms: Diisononyl phthalate; PHTHALIC ACID bis(3,5,5-TRI-METHYLHEXYL) ESTER; Bis(3,5,5-trimethylhexyl) phthalate

Database IDs

• CAS Number: 28553-12-0; 68515-48-0
• EC Number: 249-079-5
• MDL Number: MFCD00026335
• PubChem SID: 162092748
• PubChem CID: 34277

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.154443
• LogD (pH = 7.4): 8.154443
• Log P: 8.154443
• Molar Refractivity: 123.4044 cm^3
• Polarizability: 48.639175 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -49 °C (Palatinol N)
• Boiling Point: 235 - 238 °C at 7 hPa (Palatinol N)
• Flash Point: 240 °C (closed cup and DIN-ISO 2592) (Palatinol N)
• Auto Ignition Point: 350 °C (Palatinol N)
• Density: .973 - .977 g/cm^3 at 20 °C (Palatinol N)
• Vapor Pressure: .3 hPa at 190 °C (Palatinol N)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: CZ3850000

Product Information

• Purity: 80% min; 95+%

DETAILS

MP Biomedicals - 02156248

Purity: 80% min.
1 ml = approx. 0.97 g