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Search term: JZMCTYYCJNIOBO-UHFFFAOYAV
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Inherent Properties, Identifiers and References
ChemSpider ID: 141698
Empirical Formula: C34H50O4
Molecular Weight: 522.7584
Nominal Mass: 522 Da
Average Mass: 522.7584 Da
Monoisotopic Mass: 522.37091 Da
Systematic Name: [4-[1-ethyl-2-(4-octanoyloxyphenyl)butyl]phenyl] octanoate
SMILES: O=C(Oc1ccc(cc1)C(CC)C(c2ccc(OC(=O)CCCCCCC)cc2)CC)CCCCCCC
InChI: InChI=1/C34H50O4/c1-5-9-11-13-15-17-33(35)37-29-23-19-27(20-24-29​)31(7-3)32(8-4)28-21-25-30(26-22-28)38-34(36)18-16-14-12-10-6-2/h​19-26,31-32H,5-18H2,1-4H3
InChIKey: JZMCTYYCJNIOBO-UHFFFAOYAV
Std. InChI: InChI=1S/C34H50O4/c1-5-9-11-13-15-17-33(35)37-29-23-19-27(20-24-2​9)31(7-3)32(8-4)28-21-25-30(26-22-28)38-34(36)18-16-14-12-10-6-2/​h19-26,31-32H,5-18H2,1-4H3
Std. InChIKey: JZMCTYYCJNIOBO-UHFFFAOYSA-N
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Names and Synonyms

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20305-51-5 [RN]

hexestrol​ dicapryl​ate

Octanoic ​acid, (1,​2-diethyl​-1,2-etha​nediyl)di​-4,1-phen​ylene est​er (9CI)

Octanoic ​acid, (1,​2-diethyl​ethylene)​di-p-phen​ylene est​er

Database ID(s)

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ACD/LogP: 11.51 # of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 11.51 ACD/LogD (pH 7.4): 11.51
ACD/BCF (pH 5.5): 1000000 ACD/BCF (pH 7.4): 1000000
ACD/KOC (pH 5.5): 10000000 ACD/KOC (pH 7.4): 10000000
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 21 Polar Surface Area: 52.6 Å2
Index of Refraction: 1.511 Molar Refractivity: 157.1 cm3
Molar Volume: 523.8 cm3 Polarizability: 62.28 10-24cm3
Surface Tension: 37.1 dyne/cm Density: 0.997 g/cm3
Flash Point: 281.3 °C Enthalpy of Vaporization: 87.72 kJ/mol
Boiling Point: 587.5 °C at 760 mmHg Vapour Pressure: 8.81E-14 mmHg at 25°C