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

• ChemBase ID: 138563
• 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-/m1/s1
• InChIKey: AYYWUKWHSHVSLJ-MUUNZHRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2R)-octan-2-yloxy]carbonyl}phenyl 4-[4-(octyloxy)phenyl]benzoate
• IUPAC Traditional name: 4-{[(2R)-octan-2-yloxy]carbonyl}phenyl 4-[4-(octyloxy)phenyl]benzoate
• Synonyms: (R)-4-[(1-Methylheptyloxy)carbonyl]phenyl 4′-octyloxy-4-biphenylcarboxylate; (R)-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: 123286-51-1
• MDL Number: MFCD00192299
• PubChem SID: 162232817; 24865602
• PubChem CID: 16212638

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -25°, c = 5 in acetone

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)7OC6H4C6H4CO2C6H4CO2CH(CH3)(CH2)5CH3