1,2-bis(2-ethylhexyl) (1,2,3,4,5,6-14C6)benzene-1,2-dicarboxylate

• ChemBase ID: 131136
• Molecular Formular: C24H38O4
• Molecular Mass: 402.51137193
• Monoisotopic Mass: 402.29646163
• SMILES: CCCCC(CC)COC(=O)[14c]1[14cH][14cH][14cH][14cH][14c]1C(=O)OCC(CC)CCCC
• Canonical SMILES: CCCCC(COC(=O)[14c]1[14cH][14cH][14cH][14cH][14c]1C(=O)OCC(CCCC)CC)CC
• InChI: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/i11+2,12+2,15+2,16+2,21+2,22+2
• InChIKey: BJQHLKABXJIVAM-PERBIAGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(2-ethylhexyl) (1,2,3,4,5,6-^1^4C₆)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-bis(2-ethylhexyl) (1,2,3,4,5,6-^1^4C₆)phthalate
• Synonyms: Phthalic acid bis(2-ethylhexyl ester)-ring-UL-14C; Bis(2-ethylhexyl) phthalate-ring-UL-14C

Database IDs

• CAS Number: 82208-43-3
• MDL Number: MFCD00069995
• PubChem SID: 24858910; 162225414
• PubChem CID: 71308391

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.025355
• LogD (pH = 7.4): 8.025355
• Log P: 8.025355
• Molar Refractivity: 114.405 cm^3
• Polarizability: 44.95241 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+12

Safety Information

• European Hazard Symbols: R
• UN Number: 2910
• German water hazard class: 3
• Hazard Class: 7
• RID/ADR: UN 2910 7
• Storage Temperature: 2-8°C

Product Information

• Extent of Labeling: 1-15 mCi per mmol

DETAILS

Sigma Aldrich - 312819

包装
sealed ampule