ChemSpider 2D Image | 2-Hydroxyisobutyric acid | C4H8O3

2-Hydroxyisobutyric acid

  • Molecular FormulaC4H8O3
  • Average mass104.104 Da
  • Monoisotopic mass104.047340 Da
  • ChemSpider ID11181

More details:






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

2-Hydroxyisobutyric acid
209-848-8 [EINECS]
2-Hydroxy-2-methylpropanoic acid [ACD/IUPAC Name]
2-Hydroxy-2-methylpropansäure [German] [ACD/IUPAC Name]
2-Hydroxy-2-methylpropionic acid
594-61-6 [RN]
Acide 2-hydroxy-2-méthylpropanoïque [French] [ACD/IUPAC Name]
a-Hydroxy-a-methylpropanoic acid
a-Hydroxyisobutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DMW250U2HF [DBID]
164976_ALDRICH [DBID]
323594_ALDRICH [DBID]
AI3-31313 [DBID]
CCRIS 4693 [DBID]
H-6400 [DBID]
NCGC00090926-01 [DBID]
NSC 402158 [DBID]
NSC 4505 [DBID]
NSC402158 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30086]
    • Safety:

      20/21/22 Novochemy [NC-30086]
      20/21/36/37/39 Novochemy [NC-30086]
      26-37/39 Alfa Aesar A13146
      37/38-41 Alfa Aesar A13146
      Danger Alfa Aesar A13146
      GHS07 Biosynth H-6400
      GHS07; GHS09 Novochemy [NC-30086]
      H315; H319; H335 Biosynth H-6400
      H318-H335-H315 Alfa Aesar A13146
      H332; H403 Novochemy [NC-30086]
      IRRITANT Matrix Scientific 089717
      Irritant SynQuest 198, 2129-1-10
      Irritant/Corrosive SynQuest 2129-1-10
      P261; P280; P312; P302+P350; P304+P340; P305+P351+P338 Biosynth H-6400
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A13146
      P305+P351+P338; P376; P270 Novochemy [NC-30086]
      R36/37/38 SynQuest 198, 2129-1-10
      R52/53 Novochemy [NC-30086]
      S13,S22,S24/25,S26,S36/37/39,S45 SynQuest 198, 2129-1-10
      Warning Biosynth H-6400
      Warning Novochemy [NC-30086]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13146
    • Chemical Class:

      A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl <ital>tertiary</ital>-butyl ether. ChEBI CHEBI:50129
      A 2-hydroxy monocarboxylic acid that is isobutyric acid bearing a hydroxy substituent at position 2. It is a metabolite of methyl tertiary-butyl ether. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50129
  • Gas Chromatography
    • Retention Index (Kovats):

      867 (estimated with error: 89) NIST Spectra mainlib_228467, replib_1308
    • Retention Index (Normal Alkane):

      1918 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 594616; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.1±6.0 kJ/mol
Flash Point: 104.9±16.3 °C
Index of Refraction: 1.457
Molar Refractivity: 23.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -2.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 9.4±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 86.7±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) =  -0.20
    Log Kow (Exper. database match) =  -0.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  206.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00911  (Modified Grain method)
    MP  (exp database):  82.5 deg C
    BP  (exp database):  212 deg C
    VP  (exp database):  8.75E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0324 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.36 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (exp database)
  Log Kaw used:  -5.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5867
   Biowin2 (Non-Linear Model)     :   0.6107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9297  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6520
   Biowin6 (MITI Non-Linear Model):   0.7489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5295
 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):  4.32 Pa (0.0324 mm Hg)
  Log Koa (Koawin est  ): 4.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-007 
       Octanol/air (Koa) model:  1.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.51E-005 
       Mackay model           :  5.56E-005 
       Octanol/air (Koa) model:  1.39E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6936 E-12 cm3/molecule-sec
      Half-Life =     6.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    75.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.36 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3957  hours   (164.9 days)
    Half-Life from Model Lake : 4.326E+004  hours   (1802 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.38            152          1000       
   Water     41.4            360          1000       
   Soil      56.2            720          1000       
   Sediment  0.076           3.24e+003    0          
     Persistence Time: 477 hr




                    

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