(2,3,4,5,6-Pentabenzoyloxycyclohexyl) benzoate
Basic information
- CAS
4099-90-5- Standard SMILES
O=C(OC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1- InChIKey
PGIHUYLQFKRAJE-UHFFFAOYSA-N- Molecular formula
- C48H36O12
- Average molar mass
- 804.8 g/mol
- Monoisotopic mass
- 804.22067658
Names & identifiers
- Preferred name
- (2,3,4,5,6-Pentabenzoyloxycyclohexyl) benzoate
- IUPAC
- (2,3,4,5,6-pentabenzoyloxycyclohexyl) benzoate
- English name
- myo-Inositol hexabenzoate
- Molecular formula
- C48H36O12
- Molecular weight
- 804.79
Names & synonyms
4099-90-5Hexa-O-benzoyl-myo-inositol(2,3,4,5,6-pentabenzoyloxycyclohexyl) benzoatemyo-Inositol hexabenzoatemyo-Inositol, hexabenzoateNSC231846SCHEMBL7154462SCHEMBL7154464SCHEMBL21768324DTXSID40330252NSC-231846cyclohexane-1,2,3,4,5,6-hexayl hexabenzoate
Show more names
myo-Inositol, 1,2,3,4,5,6-hexabenzoate
Database identifiers
- CAS
4099-90-5- PubChem CID
- 428252
- DTXSID
DTXSID40330252- Nikkaji
- J1.152.042A、J146.436A
Properties
Computed structural properties
- XLogP
- 9.7
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 18
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,150
Physicochemical properties
- Melting point
- 210 · 210-213 °C
- Boiling point
- 861.319 · 861.319±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.388 · 1.388±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
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Related reactions
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Compound notes
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