InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

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Search term: CZMRCDWAGMRECN-UGDNZRGBBE
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Inherent Properties, Identifiers and References

ChemSpider ID:	5768
Empirical Formula:	C₁₂H₂₂O₁₁
Molecular Weight:	342.2965
Nominal Mass:	342 Da
Average Mass:	342.2965 Da
Monoisotopic Mass:	342.116212 Da

Systematic Name:

beta-D-fructofuranosyl alpha-D-glucopyranoside

SMILES:

O1[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@]2(O[C@@H]([C@@H](O)[C@@H]2O)CO)CO Copy

InChI:

InChI=1/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Copy

InChIKey:

CZMRCDWAGMRECN-UGDNZRGBBE

Std. InChI:

InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1 Copy

Std. InChIKey:

CZMRCDWAGMRECN-UGDNZRGBSA-N

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(+)-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

.alpha.-D-Glucopyranoside, .beta.-D-fructofuranosyl

.alpha.-D-Glucopyranosyl .beta.-D-fructofuranoside

.beta.-D-Fructofuranoside, .alpha.-D-glucopyranosyl

.beta.-D-Fructofuranosyl .alpha.-D-glucopyranoside

a-D-glucopyranoside, b-D-fructofuranosyl

a-D-Glucopyranosyl-b-D-fructofuranoside

alpha-D-Glucopyranoside de bêta-D-fructofuranosyle

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

16104_RIEDEL

47289_SUPELCO

84097_FLUKA

84100_FLUKA

AI3-09085

bmse000119

C00089

CCRIS 2120

CHEBI:17992

D00025

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:	-3.48	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	-3.48	ACD/LogD (pH 7.4):	-3.48
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	11	#H bond donors:	8
#Freely Rotating Bonds:	13	Polar Surface Area:	101.53 Å²
Index of Refraction:	1.656	Molar Refractivity:	70.85 cm³
Molar Volume:	192.8 cm³	Polarizability:	28.09 10^-24cm³
Surface Tension:	113 dyne/cm	Density:	1.77 g/cm³
Flash Point:	375.4 °C	Enthalpy of Vaporization:	116.71 kJ/mol
Boiling Point:	697.1 °C at 760 mmHg	Vapour Pressure:	1.79E-22 mmHg at 25°C

                    
 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

User Data

experimental physchem properties

Melting Point: 160 -180 C (decomposes)

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: Decomposes

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Specific Gravity: 1.59

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: 200%

No description available

Vapor Pressure: 0 mmHg (approx)

No description available

miscellaneous

Appearance: Hard, white, odorless crystals, lumps, or powder. [Note: May have a characteristic, caramel odor when heated.]

Visual appearance of the given substance.

Appearance: white crystals or powder

Visual appearance of the given substance.

Stability: Stable. Combustible. Incompatible with strong oxidizing agents.Hydrolyzed by dilute acids and by invertase.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 29700 mg kg-1, IPR-MUS LD50 14000 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Thought to present no health hazard.

See Chemical Safety

First Aid: Eye: Irrigate immediately Breathing: Fresh air

No description available

Exposure Routes: inhalation, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, upper respiratory system; cough

No description available

Target Organs: Eyes, respiratory system

No description available

Incompatibilities and Reactivities: Oxidizers, sulfuric acid, nitric acid

No description available

Personal protection and Sanitation: Skin: No recommendation Eyes: No recommendation Wash skin: No recommendation Remove: No recommendation Change: No recommendation

No description available

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)

No description available

Medical Subject Headings Classification

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