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

• ChemBase ID: 108861
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: CC(C)COC(=O)c1ccccc1C(=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) benzene-1,2-dicarboxylate
• IUPAC Traditional name: diisobutyl phthalate
• Synonyms: Phthalic acid diisobutyl ester; Benzene-1,2-dicarboxylic acid diisobutyl ester; DIISOBUTYL PHTHALATE; Diisobutyl ester of phthalic acic; Bis(2-methoxypropyl)ester,1,2-benzenedicarboxylic acic; Di(isobutyl)-1,2-benzenedicarboxylatc; DIBc; Palatinol IC; DIBP; Diisobutyl phthalate; 邻苯二甲酸二异丁酯

Database IDs

• CAS Number: 84-69-5
• EC Number: 201-553-2
• MDL Number: MFCD00026480
• Beilstein Number: 2054802
• PubChem SID: 162089303; 24887526; 24849244
• PubChem CID: 6782
• Chemspider ID: 6524
• KEGG ID: C15205
• Wikipedia Title: Diisobutyl_phthalate

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: 30.220991 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 1 mg/l at 20 °C in water
• Apperance: Colorless viscous liquid
• Melting Point: -37 °C (236 K); -64°C; -64°C
• Boiling Point: 320 °C (593 K); 327 °C(lit.); 327°C; 327°C
• Flash Point: 109 °C; 169°C(336°F); 185 °C c.c.; 228.2 °F
• Auto Ignition Point: 400 °C
• Density: 1.038 g/cm^3; 1.038 g/ml; 1.039; 1.039 g/mL at 25 °C(lit.)
• Refractive Index: 1.4900; n20/D 1.49(lit.); n20/D 1.490
• Vapor Pressure: 0.01 Pa at 20 °C
• Partition Coefficient: 4.11

Safety Information

• RTECS: TI1225000
• European Hazard Symbols: Toxic (T)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 61-62; R50/53;R62;R63
• Safety Statements: 53-45; S36/37;S61
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• Main Hazard: Harmful (Xn), Dangerous for the environment (N)
• NFPA704:
  

  1

  0

  0
• GHS Hazard statements: H360; H360Df; H360Df-H400-H411
• GHS Precautionary statements: P201-P273-P308 + P313; P201-P308 + P313; P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: purum
• Acid Value: ≤1
• Linear Formula: C6H4-1,2-[CO2CH2CH(CH3)2]2

DETAILS

MP Biomedicals - 05209025

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 152641

Packaging
1 L in poly bottle
18 L in steel drum