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

• ChemBase ID: 158196
• Molecular Formular: C28H46O4
• Molecular Mass: 446.66244
• Monoisotopic Mass: 446.33960995
• SMILES: CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC
• InChI: InChI=1S/C28H46O4/c1-3-5-7-9-11-13-15-19-23-31-27(29)25-21-17-18-22-26(25)28(30)32-24-20-16-14-12-10-8-6-4-2/h17-18,21-22H,3-16,19-20,23-24H2,1-2H3
• InChIKey: PGIBJVOPLXHHGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(decyl) benzene-1,2-dicarboxylate
• IUPAC Traditional name: decyl phthalate
• Synonyms: Didecyl phthalate; 邻苯二甲酸二癸酯

Database IDs

• CAS Number: 84-77-5
• EC Number: 201-561-6
• MDL Number: MFCD00041915
• Beilstein Number: 1893077
• PubChem SID: 24862958; 162252332
• PubChem CID: 6788

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.962822
• LogD (pH = 7.4): 9.962822
• Log P: 9.962822
• Molar Refractivity: 133.0678 cm^3
• Polarizability: 52.32689 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 200 °C; 392 °F

Safety Information

• RTECS: TI0900000
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Linear Formula: C6H4[COO(CH2)9CH3]2