ChemSpider 2D Image | D-(-)-Mannitol | C6H14O6

D-(-)-Mannitol

  • Molecular FormulaC6H14O6
  • Average mass182.172 Da
  • Monoisotopic mass182.079041 Da
  • ChemSpider ID6015
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

D-(-)-Mannitol
(2R,3R,4R,5R)-1,2,3,4,5,6-Hexanehexol
(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
201-770-2 [EINECS]
3OWL53L36A
69-65-8 [RN]
Cordycepate
D-Mannitol [ACD/Index Name] [ACD/IUPAC Name]
D-Mannitol [German] [ACD/Index Name] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

15719_RIEDEL [DBID]
33440_RIEDEL [DBID]
63559_FLUKA [DBID]
63560_FLUKA [DBID]
63565_FLUKA [DBID]
AI3-19511 [DBID]
bmse000099 [DBID]
BRN 1721898 [DBID]
CCRIS 369 [DBID]
CHEBI:16899 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline powder Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      ORL-RAT LD50 17000 mg kg-1, IPR-MUS LD50 14000 mg kg-1, ORL-MUS LD50 22000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      A06AD16 Wikidata Q407646
      B05BC01 Wikidata Q407646
      B05CX04 Wikidata Q407646
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar 33342, A14030
      IRRITANT Matrix Scientific 092212
      None. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P262 Biosynth Q-101039
      R05CB16 Wikidata Q407646
    • Chemical Class:

      The <stereo>D</stereo>-enantiomer of mannitol. ChEBI CHEBI:16899
    • Compound Source:

      Alibertia sessilis (Rubiaceae) Susan Richardson [Structure found in ChemSpider, confirmed from ChEBI and ChEMBL]
      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from ChEBI and ChEMBL]
    • Bio Activity:

      D-Mannitol is an osmotic diuretic agent and a weak renal vasodilator. MedChem Express
      D-Mannitol is an osmotic diuretic agent and a weak renal vasodilator.;Target: D(-)Mannitol is a sugar alcohol that can be used as an inert osmotic control substance. The uptake and phosphorylation of d-mannitol is catalyzed by the mannitol-specific phosphoenolpyruvate-dependent phosphotransferase systems (PTS). Mannitol can interact with neutrophils and monocytes. Experiments have shown that it is able to decrease neutrophil apoptosis in vitro. The compound has been used in studies as a stimulator of cecal microbial growth and cellulolytic activity in rabbits. It has been observed that mannitol can lower the fat digestibility and body fat accumulation in both normal and cecectomized rats, as well as upregulate monocyte HLA-DR, monocyte and neutrophil CD11b. Studies show that the mannitol operon is repressed by the transcription factor, mannitol operon repressor (MtlR) in Escherichia coli [1-3]. MedChem Express HY-N0378

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

Density: 1.6±0.1 g/cm3
Boiling Point: 494.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.8±6.0 kJ/mol
Flash Point: 292.5±23.3 °C
Index of Refraction: 1.597
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -4.67
ACD/LogD (pH 5.5): -3.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 99.9±3.0 dyne/cm
Molar Volume: 114.1±3.0 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) =  -3.01
    Log Kow (Exper. database match) =  -2.20
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  -3.10
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  -2.47
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  -3.10
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  389.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-009  (Modified Grain method)
    MP  (exp database):  189.5 deg C
    BP  (exp database):  290-295 @ 3.5 mm Hg deg C
    Subcooled liquid VP: 6.94E-008 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: -3.10 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.75e+006 mg/L (30 deg C)
        Exper. Ref:  MULLIN,JW (1972)
     Water Sol (Exper. database match) =  2.16e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  3.1e+004 mg/L (15 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) =  2750000.00
       Exper. Ref:  MULLIN,JW (1972)
    Wat Sol (Exper. database match) =  216000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  31000.00
       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 :   7.26E-013  atm-m3/mole
   Group Method:   2.94E-029  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.140E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.10  (exp database)
  Log Kaw used:  -10.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6132
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.7564  (days        )
   Biowin4 (Primary Survey Model) :   4.3616  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0331
   Biowin6 (MITI Non-Linear Model):   0.9771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0212
 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):  9.25E-006 Pa (6.94E-008 mm Hg)
  Log Koa (Koawin est  ): 7.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  6.58E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  0.000526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9721 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.942 (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: -3.10 (expkow database)

 Volatilization from Water:
    Henry LC:  7.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.088E+009  hours   (4.535E+007 days)
    Half-Life from Model Lake : 1.187E+010  hours   (4.948E+008 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       0.0042          5.14         1000       
   Water     26.8            55.9         1000       
   Soil      73.2            112          1000       
   Sediment  0.0344          503          0          
     Persistence Time: 123 hr




                    

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