ChemSpider 2D Image | Sucrose | C12H22O11

Sucrose

  • Molecular FormulaC12H22O11
  • Average mass342.297 Da
  • Monoisotopic mass342.116211 Da
  • ChemSpider ID5768
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

Sucrose [Wiki]
(+)-Sucrose
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxymethyl)tetrahydro-2-furanyl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
(2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-Dihydroxy-2,5-bis(hydroxyméthyl)tétrahydro-2-furanyl]oxy}-6-(hydroxyméthyl)tétrahydro-2H-pyran-3,4,5-triol
200-334-9 [EINECS]
57-50-1 [RN]
D-Sucrose
MFCD00006626 [MDL number]
Sucrose, Low Endotoxin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C151H8M554 [DBID]
UNII-C151H8M554 [DBID]
WN6500000 [DBID]
16104_RIEDEL [DBID]
47289_SUPELCO [DBID]
84097_FLUKA [DBID]
84100_FLUKA [DBID]
AI3-09085 [DBID]
bmse000119 [DBID]
C00089 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Hard, white, odorless crystals, lumps, or powder. [Note: May have a characteristic, caramel odor when heated.] NIOSH WN6500000
      white crystals or powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents.Hydrolyzed by dilute acids and by invertase. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 29700 mg kg-1, IPR-MUS LD50 14000 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      P261; P262 Biosynth Q-201752
      Thought to present no health hazard. OU Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Breathing: Fresh air NIOSH WN6500000
    • Exposure Routes:

      inhalation, skin and/or eye contact NIOSH WN6500000
    • Symptoms:

      Irritation eyes, skin, upper respiratory system; cough NIOSH WN6500000
    • Target Organs:

      Eyes, respiratory system NIOSH WN6500000
    • Incompatibility:

      Oxidizers, sulfuric acid, nitric acid NIOSH WN6500000
    • Personal Protection:

      Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: No recommendation NIOSH WN6500000
    • Exposure Limits:

      NIOSH REL : TWA 10 mg/m 3 (total) TWA 5 mg/m 3 (resp) OSHA PEL : TWA 15 mg/m 3 (total) TWA 5 mg/m 3 (resp) NIOSH WN6500000
    • Chemical Class:

      A polysaccharide composed of an <stereo>alpha</stereo>-<stereo>D</stereo>-glucosyl residue joined to a [(2<arrow>right</arrow>6)-<stereo>beta</stereo>-<stereo>D</stereo>-fructosyl]<smallsub><ital>n</i tal></smallsub> moiety by an <stereo>alpha</stereo>-(1<arrow>right</arrow>2) linkage. ChEBI CHEBI:17992, CHEBI:65313
      Sucrose is a disaccharide formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. ChEBI CHEBI:17992, CHEBI:65313, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17992
    • Compound Source:

      Aegilops tauschii PlantCyc SUCROSE
      ajugose biosynthesis II (galactinol-independent) PlantCyc SUCROSE
      Amaranthus hypochondriacus PlantCyc SUCROSE
      Amborella trichopoda PlantCyc SUCROSE
      Anacardium occidentale PlantCyc SUCROSE
      Ananas comosus PlantCyc SUCROSE
      Aquilegia coerulea PlantCyc SUCROSE
      Arabidopsis halleri PlantCyc SUCROSE
      Arabidopsis lyrata PlantCyc SUCROSE
      Arabidopsis thaliana col PlantCyc SUCROSE
      Asparagus officinalis PlantCyc SUCROSE
      Beta vulgaris subsp. vulgaris PlantCyc SUCROSE
      Boechera stricta PlantCyc SUCROSE
      Brachypodium distachyon PlantCyc SUCROSE
      Brassica napus PlantCyc SUCROSE
      Brassica oleracea var. capitata PlantCyc SUCROSE
      Brassica oleracea var. oleracea PlantCyc SUCROSE
      Brassica rapa FPsc PlantCyc SUCROSE
      Brassica rapa subsp. pekinensis PlantCyc SUCROSE
      Calotropis gigantea PlantCyc SUCROSE
      Camptotheca acuminata PlantCyc SUCROSE
      Cannabis sativa PlantCyc SUCROSE
      Capsella grandiflora PlantCyc SUCROSE
      Capsella rubella PlantCyc SUCROSE
      Capsicum annuum PlantCyc SUCROSE
      Carica papaya PlantCyc SUCROSE
      Catharanthus roseus PlantCyc SUCROSE
      Chenopodium quinoa PlantCyc SUCROSE
      Chlamydomonas reinhardtii PlantCyc SUCROSE
      Chromochloris zofingiensis PlantCyc SUCROSE
      Cicer arietinum PlantCyc SUCROSE
      Citrus clementina PlantCyc SUCROSE
      Citrus sinensis PlantCyc SUCROSE
      Coccomyxa subellipsoidea C-169 PlantCyc SUCROSE
      Corchorus capsularis PlantCyc SUCROSE
      Cucumis sativus PlantCyc SUCROSE
      Daucus carota subsp. sativus PlantCyc SUCROSE
      Dianthus caryophyllus PlantCyc SUCROSE
      Dioscorea rotundata PlantCyc SUCROSE
      Eucalyptus grandis PlantCyc SUCROSE
      Eutrema salsugineum PlantCyc SUCROSE
      Fragaria vesca subsp. vesca PlantCyc SUCROSE
      fructan biosynthesis PlantCyc SUCROSE
      fructan degradation PlantCyc SUCROSE
      Glycine max PlantCyc SUCROSE
      Gossypium raimondii PlantCyc SUCROSE
      Helianthus annuus PlantCyc SUCROSE
      Hordeum vulgare subsp. vulgare PlantCyc SUCROSE
      Humulus lupulus var. lupulus PlantCyc SUCROSE
      Kalanchoe fedtschenkoi PlantCyc SUCROSE
      Kalanchoe laxiflora PlantCyc SUCROSE
      Leersia perrieri PlantCyc SUCROSE
      Linum usitatissimum PlantCyc SUCROSE
      Lotus japonicus PlantCyc SUCROSE
      lychnose and isolychnose biosynthesis PlantCyc SUCROSE
      Malus domestica PlantCyc SUCROSE
      Manihot esculenta PlantCyc SUCROSE
      Marchantia polymorpha PlantCyc SUCROSE
      Medicago truncatula PlantCyc SUCROSE
      Micromonas commoda RCC299 PlantCyc SUCROSE
      Micromonas pusilla CCMP1545 PlantCyc SUCROSE
      Mimulus guttatus PlantCyc SUCROSE
      Miscanthus sinensis PlantCyc SUCROSE
      Musa acuminata PlantCyc SUCROSE
      Nicotiana tabacum PlantCyc SUCROSE
      Olea europaea var. sylvestris PlantCyc SUCROSE
      Oropetium thomaeum PlantCyc SUCROSE
      Oryza brachyantha PlantCyc SUCROSE
      Oryza glaberrima PlantCyc SUCROSE
      Oryza punctata PlantCyc SUCROSE
      Oryza rufipogon PlantCyc SUCROSE
      Oryza sativa Japonica Group PlantCyc SUCROSE
      Ostreococcus lucimarinus PlantCyc SUCROSE
      Panicum hallii PlantCyc SUCROSE
      Panicum virgatum PlantCyc SUCROSE
      Petunia axillaris PlantCyc SUCROSE
      Phaseolus vulgaris PlantCyc SUCROSE
      Physcomitrella patens PlantCyc SUCROSE
      Populus trichocarpa PlantCyc SUCROSE
      Prunus persica PlantCyc SUCROSE
      Ricinus communis PlantCyc SUCROSE
      Rosa chinensis PlantCyc SUCROSE
      Rosa multiflora PlantCyc SUCROSE
      Salvia miltiorrhiza PlantCyc SUCROSE
      Selaginella moellendorffii PlantCyc SUCROSE
      Setaria italica PlantCyc SUCROSE
      Setaria viridis PlantCyc SUCROSE
      Solanum lycopersicum PlantCyc SUCROSE
      Solanum melongena PlantCyc SUCROSE
      Solanum pennellii PlantCyc SUCROSE
      Solanum tuberosum PlantCyc SUCROSE
      Sorghum bicolor PlantCyc SUCROSE
      Sphagnum fallax PlantCyc SUCROSE
      Spinacia oleracea PlantCyc SUCROSE
      Spirodela polyrhiza PlantCyc SUCROSE
      stachyose biosynthesis PlantCyc SUCROSE
      stachyose degradation PlantCyc SUCROSE
      stellariose and mediose biosynthesis PlantCyc SUCROSE
      sucrose biosynthesis I (from photosynthesis) PlantCyc SUCROSE
      sucrose biosynthesis II PlantCyc SUCROSE
      sucrose degradation II (sucrose synthase) PlantCyc SUCROSE
      sucrose degradation III (sucrose invertase) PlantCyc SUCROSE
      sucrose degradation IV (sucrose phosphorylase) PlantCyc SUCROSE
      sucrose degradation V (sucrose alpha-glucosidase) PlantCyc SUCROSE
      Thellungiella parvula PlantCyc SUCROSE
      Theobroma cacao PlantCyc SUCROSE
      Trifolium pratense PlantCyc SUCROSE
      Triticum aestivum PlantCyc SUCROSE
      Triticum urartu PlantCyc SUCROSE
      UDP-glucose biosynthesis (from sucrose) PlantCyc SUCROSE
      Vitis vinifera PlantCyc SUCROSE
      Volvox carteri PlantCyc SUCROSE
      Zea mays subsp. mays PlantCyc SUCROSE
      Zostera marina PlantCyc SUCROSE
    • Bio Activity:

      1-kestotriose + H2O -> D-fructofuranose + sucrose PlantCyc SUCROSE
      1-kestotriose + sucrose -> 1,6-kestotetraose + D-glucopyranose PlantCyc SUCROSE
      1-kestotriose + sucrose -> 6G-kestotriose + sucrose PlantCyc SUCROSE
      2 1-kestotriose -> 1,1-kestotetraose + sucrose PlantCyc SUCROSE
      2 raffinose -> isolychnose + sucrose PlantCyc SUCROSE
      2 raffinose -> lychnose + sucrose PlantCyc SUCROSE
      2 raffinose -> mediose + sucrose PlantCyc SUCROSE
      2 raffinose -> stachyose + sucrose PlantCyc SUCROSE
      2 sucrose -> 1-kestotriose + D-glucopyranose PlantCyc SUCROSE
      a levan + n H2O -> n D-fructofuranose + n sucrose PlantCyc SUCROSE
      Biochemicals and Molecular Biology Tocris Bioscience 5511
      Disaccharide of glucose and fructose. Commonly used to prepare gradients for centrifugation separations. Tocris Bioscience 5511
      Disaccharide used in biological buffers Tocris Bioscience 5511
      galactinol + sucrose -> myo-inositol + raffinose PlantCyc SUCROSE
      raffinose + H2O -> alpha-D-galactose + sucrose PlantCyc SUCROSE
      raffinose + lychnose -> stellariose + sucrose PlantCyc SUCROSE
      Reagents Tocris Bioscience 5511
      sucrose + H2O -> beta-D-fructofuranose + D-glucopyranose PlantCyc SUCROSE
      sucrose + phosphate -> beta-D-fructofuranose + alpha-D-glucopyranose 1-phosphate PlantCyc SUCROSE
      sucrose + sucrose -> 6-kestotriose + D-glucopyranose PlantCyc SUCROSE
      sucrose + UDP + H+ -> UDP-alpha-D-glucose + beta-D-fructofuranose PlantCyc SUCROSE
      sucrose 6F-phosphate + H2O -> sucrose + phosphate PlantCyc SUCROSE
      UDP-alpha-D-glucose + beta-D-fructofuranose <--> sucrose + UDP + H+ PlantCyc SUCROSE

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

Density: 1.8±0.1 g/cm3
Boiling Point: 697.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.7±6.0 kJ/mol
Flash Point: 375.4±31.5 °C
Index of Refraction: 1.656
Molar Refractivity: 70.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 8
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -3.48
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 190 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 113.0±5.0 dyne/cm
Molar Volume: 192.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.27
    Log Kow (Exper. database match) =  -3.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-016  (Modified Grain method)
    MP  (exp database):  185.5 deg C
    Subcooled liquid VP: 1.68E-014 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.1e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2100000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.70  (exp database)
  Log Kaw used:  -19.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6284
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4844  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2068  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.3027
   Biowin6 (MITI Non-Linear Model):   0.7325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1858
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24E-012 Pa (1.68E-014 mm Hg)
  Log Koa (Koawin est  ): 16.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+006 
       Octanol/air (Koa) model:  2.68E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7988 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  4.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.423E+018  hours   (1.01E+017 days)
    Half-Life from Model Lake : 2.644E+019  hours   (1.102E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.12e-007       2.24         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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