4-{[(2S)-octan-2-yloxy]carbonyl}phenyl 4-[4-(octyloxy)phenyl]benzoate

• ChemBase ID: 150472
• Molecular Formular: C36H46O5
• Molecular Mass: 558.74744
• Monoisotopic Mass: 558.33452457
• SMILES: CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O[C@@H](C)CCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)C(=O)O[C@H](CCCCCC)C
• InChI: InChI=1S/C36H46O5/c1-4-6-8-10-11-13-27-39-33-23-19-30(20-24-33)29-15-17-31(18-16-29)36(38)41-34-25-21-32(22-26-34)35(37)40-28(3)14-12-9-7-5-2/h15-26,28H,4-14,27H2,1-3H3/t28-/m0/s1
• InChIKey: AYYWUKWHSHVSLJ-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S)-octan-2-yloxy]carbonyl}phenyl 4-[4-(octyloxy)phenyl]benzoate
• IUPAC Traditional name: 4-{[(2S)-octan-2-yloxy]carbonyl}phenyl 4-[4-(octyloxy)phenyl]benzoate
• Synonyms: (S)-4-[(1-Methylheptyloxy)carbonyl]phenyl 4′-octyloxy-4-biphenylcarboxylate; (S)-4-[(1-甲基庚氧基)羰基]苯基4′-辛氧基-4-联苯基羧酸酯

Database IDs

• CAS Number: 112901-67-4
• MDL Number: MFCD00192300
• PubChem SID: 162244633; 24865601
• PubChem CID: 14273395

CALCULATED PROPERTIES

• Rotatable Bonds: 20
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 11.304066
• LogD (pH = 7.4): 11.304066
• Log P: 11.304066
• Molar Refractivity: 165.8586 cm^3
• Polarizability: 66.19224 Å^3
• Polar Surface Area: 61.83 Å^2

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +21.0 to +27.0°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)7OC6H4C6H4CO2C6H4CO2CH(CH3)(CH2)5CH3

DETAILS

Sigma Aldrich - 408859

Packaging
500 mg in glass bottle