(2S)-octan-2-yl 4-[4-(hexyloxy)benzoyloxy]benzoate

• ChemBase ID: 287485
• Molecular Formular: C28H38O5
• Molecular Mass: 454.59832
• Monoisotopic Mass: 454.27192432
• SMILES: O=C(O[C@H](CCCCCC)C)c1ccc(OC(=O)c2ccc(OCCCCCC)cc2)cc1
• Canonical SMILES: CCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O[C@H](CCCCCC)C
• InChI: InChI=1S/C28H38O5/c1-4-6-8-10-12-22(3)32-27(29)23-15-19-26(20-16-23)33-28(30)24-13-17-25(18-14-24)31-21-11-9-7-5-2/h13-20,22H,4-12,21H2,1-3H3/t22-/m0/s1
• InChIKey: PLGPDUBTEHIWRH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-octan-2-yl 4-[4-(hexyloxy)benzoyloxy]benzoate
• IUPAC Traditional name: (2S)-octan-2-yl 4-[4-(hexyloxy)benzoyloxy]benzoate
• Synonyms: (S)-Octan-2-yl 4-((4-(hexyloxy)benzoyl)oxy)benzoate

Database IDs

• CAS Number: 87321-20-8
• MDL Number: MFCD01941070
• PubChem SID: 180673016
• PubChem CID: 22845344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.767703
• LogD (pH = 7.4): 8.767703
• Log P: 8.767703
• Molar Refractivity: 131.5204 cm^3
• Polarizability: 51.513348 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%