[(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 decanoate

• ChemBase ID: 132990
• Molecular Formular: C22H40O12
• Molecular Mass: 496.5458
• Monoisotopic Mass: 496.25197672
• SMILES: CCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)CO)O)O)CO)O)O)O
• Canonical SMILES: CCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@@H]([C@H]([C@@H]2O)O)CO)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H40O12/c1-2-3-4-5-6-7-8-9-15(25)31-11-14-16(26)18(28)19(29)21(32-14)34-22(12-24)20(30)17(27)13(10-23)33-22/h13-14,16-21,23-24,26-30H,2-12H2,1H3/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
• InChIKey: STVGXWVWPOLILC-LUQRLMJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(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 decanoate
• IUPAC Traditional name: [(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 decanoate
• Synonyms: Capric acid sucrose ester; Sucrose monocaprate; n-Decanoylsucrose; Sucrose monodecanoate

Database IDs

• CAS Number: 31835-06-0
• EC Number: 250-828-3
• MDL Number: MFCD00077946
• Beilstein Number: 4924317
• PubChem SID: 24899467; 162227267
• PubChem CID: 2734158

CALCULATED PROPERTIES

• Acid pKa: 11.841965
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): -0.27519324
• LogD (pH = 7.4): -0.27520874
• Log P: -0.27519307
• Molar Refractivity: 114.7595 cm^3
• Polarizability: 47.28864 Å^3
• Polar Surface Area: 195.6 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 133-135 °C
• Optical Rotation: [α]20/D +43±2°, c = 1% in H2O
• Critical Micelle Concentration: 2.5

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥95% (TLC)
• Description: non-ionic
• Impurities: ≤3% water
• Cation Traces: Ca: ≤10 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; Fe: ≤5 mg/kg; K: ≤1000 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Empirical Formula (Hill Notation): C22H40O12

DETAILS

Sigma Aldrich - S1266

Quality
Mixture of esters