1,2-bis(2-methylpropyl) (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 135012
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: c1ccc(c(c1)C(=O)OCC(C)C)C(=O)OCC(C)C
• Canonical SMILES: CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C
• InChI: InChI=1S/C16H22O4/c1-11(2)9-19-15(17)13-7-5-6-8-14(13)16(18)20-10-12(3)4/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: MGWAVDBGNNKXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2-methylpropyl) (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(2-methylpropyl) (^2H₄)phthalate
• Synonyms: Diisobutyl phthalate-3,4,5,6-d4; 邻苯二甲酸二异丁酯-3,4,5,6-d4

Database IDs

• CAS Number: 358730-88-8
• MDL Number: MFCD01861606
• PubChem SID: 162229287
• PubChem CID: 71309029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4688063
• LogD (pH = 7.4): 4.4688063
• Log P: 4.4688063
• Molar Refractivity: 77.597 cm^3
• Polarizability: 30.244406 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 327 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.039 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 61-62
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360Df
• GHS Precautionary statements: P201-P308 + P313
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 282.31 by atom % calculation
• Empirical Formula (Hill Notation): C16D4H18O4

DETAILS

Sigma Aldrich - 616494

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.