InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)

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Inherent Properties, Identifiers and References

ChemSpider ID:	116
Empirical Formula:	C₄H₉NO₂
Molecular Weight:	103.1198
Nominal Mass:	103 Da
Average Mass:	103.1198 Da
Monoisotopic Mass:	103.063329 Da

Systematic Name:

4-aminobutanoic acid

SMILES:

O=C(O)CCCN Copy

InChI:

InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) Copy

InChIKey:

BTCSSZJGUNDROE-UHFFFAOYAC

Std. InChI:

InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) Copy

Std. InChIKey:

BTCSSZJGUNDROE-UHFFFAOYSA-N

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Identifiers

Names and Synonyms
Database ID(s)

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4-Aminobutanoic acid

4-Aminobutansäure

4-ammoniobutanoate

Acide 4-aminobutanoïque

Acide amino-4- butyrique [French]

butanoic acid, 4-amino-

g-Aminobutyric Acid

g-Amino-n-butyric Acid

Gamma aminobutyrate

gamma Aminobutyric acid

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A2129_SIGMA

A5835_SIGMA

A7463_SIGMA

AI3-26812

bmse000340

C00334

CCRIS 3721

CHEBI:16865

D00058

DF 468

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Predicted Properties

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

ACD/LogP:	-0.64	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-3.15	ACD/LogD (pH 7.4):	-3.14
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:	3	#H bond donors:	3
#Freely Rotating Bonds:	4	Polar Surface Area:	29.54 Å²
Index of Refraction:	1.465	Molar Refractivity:	25.68 cm³
Molar Volume:	92.8 cm³	Polarizability:	10.18 10^-24cm³
Surface Tension:	46.2 dyne/cm	Density:	1.11 g/cm³
Flash Point:	103.8 °C	Enthalpy of Vaporization:	53.43 kJ/mol
Boiling Point:	248 °C at 760 mmHg	Vapour Pressure:	0.00798 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.60
    Log Kow (Exper. database match) =  -3.17
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-007  (Modified Grain method)
    MP  (exp database):  203 dec deg C
    Subcooled liquid VP: 8.85E-006 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):  4.964e+005
       log Kow used: -3.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.3e+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) =  1300000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-011  atm-m3/mole
   Group Method:   1.20E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.171E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.17  (exp database)
  Log Kaw used:  -8.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.9643
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3603  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1278  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7681
   Biowin6 (MITI Non-Linear Model):   0.8439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2781
 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):  0.00118 Pa (8.85E-006 mm Hg)
  Log Koa (Koawin est  ): 5.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00254 
       Octanol/air (Koa) model:  4.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0841 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  3.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4787 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.068
      Log Koc:  0.487 

 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: -3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.955E+007  hours   (2.064E+006 days)
    Half-Life from Model Lake : 5.405E+008  hours   (2.252E+007 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       0.000436        7.44         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: ca 195 dec.

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

miscellaneous

Appearance: White, powdery solid; Savoury, meat-like aroma

Visual appearance of the given substance.

Safety: WARNING: Irritates lungs, eyes, skin

See Chemical Safety

Source: widely distributed in higher plants

No description available

Drug Status: JAN

No description available

Medical Subject Headings Classification

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