Basic information
- CAS
13039-39-9- Standard SMILES
CCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
WSRKPJOHKUHAFB-OASARBKBSA-N- Molecular formula
- C20H36O12
- Average molar mass
- 468.5 g/mol
- Monoisotopic mass
- 468.22067658
Overview
Beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside is a carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. It is functionally related to a sucrose.
Names & identifiers
- Preferred name
- 6-Octanoylsucrose
- IUPAC
- [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoate
- English name
- 6-Octanoyl Sucrose
- Molecular formula
- C20H36O12
- Molecular weight
- 468.49
Names & synonyms
6-Octanoylsucrose6-Capryloylsucrose6-Octanoylsucrose, (+)-3MLT0UOH0213039-39-9alpha-D-Glucopyranoside, beta-D-fructofuranosyl, 6-octanoateRefChem:935974BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D-GLUCOPYRANOSIDE6-Octanoyl SucroseUNII-3MLT0UOH026-O-octanoylsucrose6-sucrose monooctanoate
Show more names
b-D-Fructofuranosyl a-D-glucopyranoside 6-octanoateβ-D-Fructofuranosyl α-D-Glucopyranoside 6-Octanoateα-D-Glucopyranoside, β-D-fructofuranosyl, 6-octanoate
caprylic acid sucrose monoester[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octanoateSCHEMBL308177CHEBI:39724Q27120372.ALPHA.-D-GLUCOPYRANOSIDE, .BETA.-D-FRUCTOFURANOSYL, 6-OCTANOATE
Database identifiers
- CAS
13039-39-9- PubChem CID
- 10412331
- ChEBI
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 13
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 577
Physicochemical properties
- Boiling point
- 695.5 · 695.5±55.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 12.75 · 12.75±0.70(Predicted)
- FDA UNII
- 3 MLT0UOH02 · 3MLT0UOH02
Chemistry & industry
Applications
UsesMonoesters of sucrose and fatty acids become furthermore of primary interest owing to their surfactant properties.
Suppliers5 total
凯试(上海)科技有限公司021-50135380 · [email protected]
BOC Sciences16314854226 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Additional notes
DefinitionChEBI: Beta-D-fructofuranosyl 6-O-octanoyl-alpha-D-glucopyranoside is a carboxylic ester that results from the formal condensation between caprylic acid and the hydroxy group at position 6 of the glucosyl residue of sucrose. It is functionally related to a sucrose.
Related reactions
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Compound notes
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