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myo-Inositol, hexabenzoate

View entire compound with spectra: 1 MS (GC)

myo-Inositol, hexabenzoate
SpectraBase Compound ID 5As38yUC1K0
InChI InChI=1S/C48H36O12/c49-43(31-19-7-1-8-20-31)55-37-38(56-44(50)32-21-9-2-10-22-32)40(58-46(52)34-25-13-4-14-26-34)42(60-48(54)36-29-17-6-18-30-36)41(59-47(53)35-27-15-5-16-28-35)39(37)57-45(51)33-23-11-3-12-24-33/h1-30,37-42H
InChIKey PGIHUYLQFKRAJE-UHFFFAOYSA-N
Mol Weight 804.8 g/mol
Molecular Formula C48H36O12
Exact Mass 804.220677 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LgoH7tkJwq9
Name myo-Inositol, hexabenzoate
CAS Registry Number 4099-90-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C48H36O12
InChI InChI=1S/C48H36O12/c49-43(31-19-7-1-8-20-31)55-37-38(56-44(50)32-21-9-2-10-22-32)40(58-46(52)34-25-13-4-14-26-34)42(60-48(54)36-29-17-6-18-30-36)41(59-47(53)35-27-15-5-16-28-35)39(37)57-45(51)33-23-11-3-12-24-33/h1-30,37-42H
InChIKey PGIHUYLQFKRAJE-UHFFFAOYSA-N
Molecular Weight 804.804 g/mol
SMILES C1(C(C(C(OC(=O)c2ccccc2)C(C1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
SPLASH splash10-0a4i-2902100000-1b5091170e5daf47f2de
Source of Spectrum KO-6-118-1
Synonyms (2,3,4,5,6-pentabenzoyloxycyclohexyl) benzoate benzoic acid (2,3,4,5,6-pentabenzoyloxycyclohexyl) ester
Wiley ID 1417214