4-{4-[4-(propanoyloxy)phenyl]hexan-3-yl}phenyl propanoate

• ChemBase ID: 130717
• Molecular Formular: C24H30O4
• Molecular Mass: 382.4926
• Monoisotopic Mass: 382.21440944
• SMILES: CCC(c1ccc(cc1)OC(=O)CC)C(CC)c1ccc(cc1)OC(=O)CC
• Canonical SMILES: CCC(C(c1ccc(cc1)OC(=O)CC)CC)c1ccc(cc1)OC(=O)CC
• InChI: InChI=1S/C24H30O4/c1-5-21(17-9-13-19(14-10-17)27-23(25)7-3)22(6-2)18-11-15-20(16-12-18)28-24(26)8-4/h9-16,21-22H,5-8H2,1-4H3
• InChIKey: HZLYMVNJKHJFRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(propanoyloxy)phenyl]hexan-3-yl}phenyl propanoate
• IUPAC Traditional name: 4-{4-[4-(propanoyloxy)phenyl]hexan-3-yl}phenyl propanoate
• Synonyms: Hexestrol dipropionate; 己烷雌酚二丙酸酯

Database IDs

• CAS Number: 4825-53-0
• EC Number: 225-400-4
• MDL Number: MFCD00057784
• PubChem SID: 162224995; 24895824
• PubChem CID: 107342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.5883775
• LogD (pH = 7.4): 6.5883775
• Log P: 6.5883775
• Molar Refractivity: 110.214 cm^3
• Polarizability: 43.351246 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: 2-8°C

Product Information

• Grade: analytical standard, for drug analysis