1,2-dinonyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 136224
• Molecular Formular: C26H42O4
• Molecular Mass: 418.60928
• Monoisotopic Mass: 418.30830982
• SMILES: c1ccc(c(c1)C(=O)OCCCCCCCCC)C(=O)OCCCCCCCCC
• Canonical SMILES: CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
• InChI: InChI=1S/C26H42O4/c1-3-5-7-9-11-13-17-21-29-25(27)23-19-15-16-20-24(23)26(28)30-22-18-14-12-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
• InChIKey: DROMNWUQASBTFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dinonyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dinonyl (^2H₄)phthalate
• Synonyms: Di-n-nonyl phthalate-3,4,5,6-d4; 邻苯二甲酸二壬酯-3,4,5,6-d4

Database IDs

• MDL Number: MFCD11616835
• PubChem SID: 162230495
• PubChem CID: 71309675

CALCULATED PROPERTIES

• LogD (pH = 7.4): 9.073685
• Log P: 9.073685
• Molar Refractivity: 123.8658 cm^3
• Polarizability: 48.663166 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.073685

PROPERTIES

Physical Property

• Boiling Point: 279-287 °C(lit.)
• Density: 0.99 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• German water hazard class: 1

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 422.55 by atom % calculation
• Empirical Formula (Hill Notation): C26D4H38O4

DETAILS

Sigma Aldrich - 707724

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.