1,2-dihexyl benzene-1,2-dicarboxylate

• ChemBase ID: 77805
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: O=C(c1c(cccc1)C(=O)OCCCCCC)OCCCCCC
• Canonical SMILES: CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
• InChI: InChI=1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
• InChIKey: KCXZNSGUUQJJTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihexyl benzene-1,2-dicarboxylate
• IUPAC Traditional name: di-n-hexyl phthalate
• Synonyms: Di(hex-1-yl) benzene-1,2-dicarboxylate; Di(hex-1-yl) phthalate; Phthalic acid di-n-hexyl ester; Di-n-hexyl phthalate; 邻苯二甲酸二正己酯

Database IDs

• CAS Number: 84-75-3
• EC Number: 201-559-5
• MDL Number: MFCD00043720
• PubChem SID: 162042670
• PubChem CID: 6786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.4062724
• LogD (pH = 7.4): 6.4062724
• Log P: 6.4062724
• Molar Refractivity: 96.2598 cm^3
• Polarizability: 37.582756 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 185-187°C/0.5mm; 185-187°C/0.5mm
• Flash Point: 177°C
• Density: 1.01
• Refractive Index: 1.4870

Safety Information

• Storage Warning: Irritant/Teratogenic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN3082
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 61-62-50
• Safety Statements: 53-20-23-36/37/39-45-57
• TSCA Listed: 是
• GHS Pictograms: GHS08; GHS09
• GHS Hazard statements: H360-H400
• GHS Precautionary statements: P281-P273-P308+P313-P391-P405-P501A

Product Information

• Purity: 97%