ChemSpider 2D Image | .beta.-Cyclodextrin | C42H70O35

β-Cyclodextrin

  • Molecular FormulaC42H70O35
  • Average mass1134.984 Da
  • Monoisotopic mass1134.369751 Da
  • ChemSpider ID10469496
  • defined stereocentres - 35 of 35 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

β-Cyclodextrin
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-Heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
231-493-2 [EINECS]
7585-39-9 [RN]
b-Cycloamylose
b-Cyclodextrin
B-CYCLOHEPTAAMYLOSE
b-Dextrin
betadex [INN] [NF]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4028 [DBID]
6860 [DBID]
78623 [DBID]
JV039JZZ3A [DBID]
AI3-29233 [DBID]
AIDS108406 [DBID]
AIDS-108406 [DBID]
C13183 [DBID]
CCRIS 651 [DBID]
D02401 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 18800 mg kg-1, IPR-RAT LD50 356 mg kg-1, SCU-RAT LD50 3700 mg kg-1, IVN-RAT LD50 1008 mg kg-1, SCU-MUS LD50 412 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A cyclodextrin composed of seven <stereo>alpha</stereo>-(1<arrow>right</arrow>4) linked <stereo>D</stereo>-glucopyranose units. ChEBI CHEBI:495055

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 1541.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 268.0±6.0 kJ/mol
Flash Point: 885.9±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 236.1±0.3 cm3
#H bond acceptors: 35
#H bond donors: 21
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -6.57
ACD/LogD (pH 5.5): -7.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 554 Å2
Polarizability: 93.6±0.5 10-24cm3
Surface Tension: 73.9±3.0 dyne/cm
Molar Volume: 698.8±3.0 cm3

Click to predict properties on the Chemicalize site






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