1,2-dihexyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 157148
• Molecular Formular: C20H30O4
• Molecular Mass: 334.4498
• Monoisotopic Mass: 334.21440944
• SMILES: c1ccc(c(c1)C(=O)OCCCCCC)C(=O)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 (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dihexyl (^2H₄)phthalate
• Synonyms: Di-n-hexyl phthalate-d4; Dihexyl phthalate-3,4,5,6-d4; 邻苯二甲酸二正己酯-d4; 邻苯二甲酸二己酯-3,4,5,6-d4

Database IDs

• CAS Number: 1015854-55-3
• MDL Number: MFCD03428193
• PubChem SID: 24860979; 162251285
• PubChem CID: 16212230

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: 37.60646 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 61
• Safety Statements: 53-45
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H360
• GHS Precautionary statements: P201-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C20D4H26O4