[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate

Catalog No: FT-0770910

CAS No: 112901-67-4

Chemical Name: [4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-octoxyphenyl)benzoate
Molecular Formula: C36H46O5
Molecular Weight: 558.7 g/mol
InChI Key: AYYWUKWHSHVSLJ-NDEPHWFRSA-N
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

Product pricing and availability information
Assay	Pack Size	Price	Stock
98%	1g	N/A	N/A
98%	5g	N/A	N/A
98%	Bulk Quantity	N/A	N/A

Bolling_Point:	662.5ºC at 760mmHg
CAS:	112901-67-4
MF:	C36H46O5
Density:	1.051g/cm3
Melting_Point:	N/A
Product_Name:	(s)-4-[(1-methylheptyloxy)carbonyl]phenyl 4'-octyloxy-4-biphenylcarboxylate
Flash_Point:	272ºC
FW:	558.74700

MF:	C36H46O5
Density:	1.051g/cm3
Computational_Chemistry:	['1 . XlogP 115 ', '2 . Hydrogen Bond Donor Count 0 ', '3 . Hydrogen Bond Acceptor Count 5 ', '4 . Rotatable Bond Count 20 ', '5 . Isotope Atom Count ', '6 . TPSA 618 ', '7 . Heavy Atom Count 41 ', '8 . Topological Polar Surface Area 0 ', '9 . Complexity 699 ', '10. Isotope Atom Count 0 ', '11. Defined Atom Stereocenter Count 1 ', '12. Undefined Atom Stereocenter Count 0 ', '13. Defined Bond Stereocenter Count 0 ', '14. Undefined Bond Stereocenter Count 0 ', '15. Covalently-Bonded Unit Count 1']
More_Info:	['1 . Appearance Solid ', '2 . Density（g/mL,25ºC）Unknow ', '3 . Relative vapor density（g/mL,Atmosphere =1）Unknow ', '4 . Melting point（ºC）Unknow ', '5 . Boiling point（ºC）Unknow ', '6 . Boiling point（ºC，035mmHg）Unknow ', '7 . Refractive indexUnknow ', '8 . Flash point（°C）Unknow ', '9 . Specific rotation（ºF）Unknow ', '10 . Spontaneous ignition point or ignition temperature（ºC）Unknow ', '11 . Vapor pressure（kPa,20ºC）Unknow ', '12 . Saturated vapor pressure（kPa,110ºC）Unknow ', '13 . Combustion heat（KJ/mol）Unknow ', '14 . Critical temperature（ºC）Unknow ', '15 . Critical pressure（KPa）Unknow ', '16 . Oil-water（Octanol /Water ）Logarithmic Value of Distribution Coefficient Unknow ', '17 . Upper limit of explosion（%,V/V）Unknow ', '18 . Lower limit of explosion（%,V/V）Unknow ', '19 . Solubility Unknow']
Exact_Mass:	558.33500
Flash_Point:	272ºC
PSA:	61.83000
Molecular_Structure:	['1. Molar refractive index 16575 ', '2. Molar volume 5315 ', '3. Parachor （902K）13339 ', '4. Surface tension 396 ', '5. Dielectric constant N/A ', '6. Polarizability 6571 ', '7. Single isotope mass 558334525 Da ', '8. Nominal mass 558 Da ', '9. Average mass 5587474 Da']
LogP:	9.82780
Bolling_Point:	662.5ºC at 760mmHg
FW:	558.74700
Refractive_Index:	1.536