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

• ChemBase ID: 156916
• Molecular Formular: C14H18O4
• Molecular Mass: 250.29032
• Monoisotopic Mass: 250.12050906
• SMILES: c1ccc(c(c1)C(=O)OCCC)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)c1ccccc1C(=O)OCCC
• InChI: InChI=1S/C14H18O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: MQHNKCZKNAJROC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dipropyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dipropyl (^2H₄)phthalate
• Synonyms: Di-n-propyl phthalate-d4; Dipropyl phthalate-3,4,5,6-d4; 1,2-苯二甲酸二丙酯-d4; 邻苯二甲酸二丙酯-3,4,5,6-d4

Database IDs

• CAS Number: 358731-29-0
• MDL Number: MFCD01861637
• PubChem SID: 162251053
• PubChem CID: 71312365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7388604
• LogD (pH = 7.4): 3.7388604
• Log P: 3.7388604
• Molar Refractivity: 68.6538 cm^3
• Polarizability: 26.568062 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C14D4H17O4