1,2-dioctyl benzene-1,2-dicarboxylate

• ChemBase ID: 152108
• Molecular Formular: C24H38O4
• Molecular Mass: 390.55612
• Monoisotopic Mass: 390.2770097
• SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
• InChI: InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
• InChIKey: MQIUGAXCHLFZKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dioctyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: dioctyl phthalate
• Synonyms: DNOP; Phthalic acid di-n-octyl ester; Di-n-octyl phthalate; Dioctyl phthalate; 邻苯二甲酸二辛酯; 邻苯二甲酸二正辛酯; 邻苯二甲酸二辛酯

Database IDs

• CAS Number: 117-81-7; 117-84-0
• EC Number: 204-214-7
• MDL Number: MFCD00015292; MFCD00009493
• Beilstein Number: 1915994
• Merck Index: 142864
• PubChem SID: 162246253; 24862966; 24887531
• PubChem CID: 8346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.184547
• LogD (pH = 7.4): 8.184547
• Log P: 8.184547
• Molar Refractivity: 114.6638 cm^3
• Polarizability: 44.952415 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -25°C
• Boiling Point: 380°C
• Flash Point: 109 °C; 219°C(426°F); 228.2 °F
• Density: 0.98; 0.980 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.485

Safety Information

• RTECS: TI1925000
• European Hazard Symbols: X
• German water hazard class: 2
• Risk Statements: 62-63
• Safety Statements: 36/37
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H361
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.0% (GC); 95+%; 98%
• Grade: analytical standard, for environmental analysis
• Acid Value: ≤3
• Empirical Formula (Hill Notation): C24H38O4

DETAILS

Sigma Aldrich - 80153

Packaging
100 mL in glass bottle