4-[(2S)-2-ethoxypropoxy]phenyl 4-(decyloxy)benzoate

• ChemBase ID: 138612
• Molecular Formular: C28H40O5
• Molecular Mass: 456.6142
• Monoisotopic Mass: 456.28757438
• SMILES: CCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC[C@H](C)OCC
• Canonical SMILES: CCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC[C@@H](OCC)C
• InChI: InChI=1S/C28H40O5/c1-4-6-7-8-9-10-11-12-21-31-25-15-13-24(14-16-25)28(29)33-27-19-17-26(18-20-27)32-22-23(3)30-5-2/h13-20,23H,4-12,21-22H2,1-3H3/t23-/m0/s1
• InChIKey: VTNOTMBKDGRSMB-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-ethoxypropoxy]phenyl 4-(decyloxy)benzoate
• IUPAC Traditional name: 4-[(2S)-2-ethoxypropoxy]phenyl 4-(decyloxy)benzoate
• Synonyms: 4-[(S)-(-)-2-Ethoxypropoxy]phenyl 4-(decyloxy)benzoate; 4-[(S)-(-)-2-乙氧基丙氧基]苯基-4-(癸氧基)苯甲酸酯

Database IDs

• CAS Number: 103239-85-6
• MDL Number: MFCD00013231
• PubChem SID: 162232865
• PubChem CID: 56979293

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.037057
• LogD (pH = 7.4): 8.037057
• Log P: 8.037057
• Molar Refractivity: 132.4778 cm^3
• Polarizability: 52.14725 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (Ferroelectric)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C28H40O5