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4-Aminobutanoic acid
56-12-2 | DTXSID6035106

Searched by Approved Name: Found 1 result for '4-Aminobutanoic acid'.

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Intrinsic Properties

Molecular Formula: C4H9NO2

Average Mass: 103.121 g/mol

Monoisotopic Mass: 103.063329 g/mol

Structural Identifiers

IUPAC Name: 4-Aminobutanoic acid

SMILES: NCCCC(O)=O

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

InChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID6035106 (accessed July 16, 2018), 4-Aminobutanoic acid

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-3.17 (1)

-2.03 (5)

-

-2.33

-3.17

-3.60 to -0.641

-

Water Solubility

12.6 (1)

9.94 (4)

-

7.20

12.6

1.47 to 23.9

mol/L

Density

-

1.08 (2)

-

1.08

-

1.05 to 1.11

g/cm^3

Flash Point

-

101 (2)

-

101

-

97.5 to 104

°C

Melting Point

196 (6)

194 (4)

195

193

195 to 202

124 to 266

°C

Boiling Point

-

257 (5)

-

248

-

191 to 399

°C

Surface Tension

-

39.3 (2)

-

39.3

-

32.4 to 46.2

dyn/cm

Thermal Conductivity

-

212 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

9.48e-03 (4)

-

1.00e-02

-

2.90e-04 to 1.76e-02

mmHg

Viscosity

-

3.41 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.17 (1)

- - - - -

Henry's Law

-

6.14e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.47 (1)

- - - - -

Molar Refractivity

-

25.7 (1)

- - - -

cm^3

Molar Volume

-

92.9 (1)

- - - -

cm^3

Polarizability

-

10.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

-3.17 (1)

-

-3.17

Predicted

-2.03 (5)

-2.33

-3.60 to -0.641

Experimental

Source

Result

PhysPropNCCT

-3.17

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-3.60

Not Available

Not Available

NICEATM

-2.33

Not Available

Available

ACD/Labs Consensus

-0.724

Not Available

Not Available

ACD/Labs

-0.641

Not Available

Not Available

OPERA

-2.84

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

12.6 (1)

-

12.6

Predicted

9.94 (4)

7.20

1.47 to 23.9

Experimental

Source

Result

PhysPropNCCT

12.6 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.81 mol/L

Not Available

Not Available

NICEATM

23.9 mol/L

Not Available

Available

TEST

1.47 mol/L

TEST Report

Not Available

OPERA

9.58 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.05 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.11 g/cm^3

Not Available

Not Available

TEST

1.05 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

101 (2)

101

97.5 to 104

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

104 °C

Not Available

Not Available

TEST

97.5 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

196 (6)

195

195 to 202

Predicted

194 (4)

193

124 to 266

Experimental

Source

Result

Indofine

195 °C

LKT Labs

202 °C

SynQuest

195 °C

SynQuest

195 °C

Alfa Aesar

195 °C

Alfa Aesar

195 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

266 °C

Not Available

Not Available

NICEATM

126 °C

Not Available

Available

TEST

124 °C

TEST Report

Not Available

OPERA

261 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

257 (5)

248

191 to 399

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

399 °C

Not Available

Not Available

NICEATM

248 °C

Not Available

Available

ACD/Labs

248 °C

Not Available

Not Available

TEST

201 °C

TEST Report

Not Available

OPERA

191 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.3 (2)

39.3

32.4 to 46.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.2 dyn/cm

Not Available

Not Available

TEST

32.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

212 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

212 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.48e-03 (4)

1.00e-02

2.90e-04 to 1.76e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.90e-04 mmHg

Not Available

Available

ACD/Labs

7.98e-03 mmHg

Not Available

Not Available

TEST

1.21e-02 mmHg

TEST Report

Not Available

OPERA

1.76e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.41 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.17

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.14e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.14e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

25.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

92.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.9 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

10.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

9.41 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

5.62e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.73e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.68 (3)

-

6.98e-01

-

1.19e-01 to 4.23

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

9.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

5.62e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.62e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.73e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.73e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.68 (3)

6.98e-01

1.19e-01 to 4.23

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.19e-01

Not Available

Available

TEST

6.98e-01

TEST Report

Not Available

OPERA

4.23

OPERA Model Report

Available

Found 60 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Aminobutanoic acid
Butanoic acid, 4-amino-
56-12-2 Active CAS-RN
Butanoic acid, 4-amino-
3-Carboxypropylamine
4-Aminobuttersaure
4-aminobutyric acid
Acide 4-aminobutyrique
acido 4-aminobutirico
Aminalon
Butyric acid, 4-amino-
Gaballon
Gamarex
Gammalon
Gammalone
Gammasol
Mielogen
Mielomade
NSC 27418
NSC 32044
NSC 45460
NSC 51295
Pharmagaba
Pharmagaba 20
Pharmagaba 20D
Pharma-GABA 20S
Piperidic acid
Piperidinic acid
γ-Aminobutanoic acid
γ-Aminobutryic acid
γ-Aminobutyric acid
ω-Aminobutyric acid
EINECS 200-258-6
Gamastan
Gammagee
Gamulin
EPA Pesticide Chemical Code 030802
Acide amino-4- butyrique
UNII-2ACZ6IPC6I FDA Registry Number
Aminalone
4-Aminobutanoate
4Abu
GABA
Gammar
Omega-Aminobutyrate
Piperidate
Piperidinate
gamma Aminobutyrate
gamma Aminobutyric acid
gamma-Aminobuttersaeure
gamma-Aminobutyrate
gamma-amino-n-butyric acid
gamma-aminobutanoic acid
omega-aminobutyric acid
w-Aminobutyrate
w-Aminobutyric acid
gamma-aminobutyric acid
4-ammoniobutanoate
gamma-aminobutyric acid zwitterion
3131-86-0 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7070th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.06e-08

3.07e-06

Ages 12-19

3.96e-08

2.44e-06

Ages 20-65

3.29e-08

2.66e-06

Ages 65+

3.02e-08

2.00e-06

BMI > 30

3.61e-08

1.84e-06

BMI < 30

3.71e-08

1.99e-06

Repro. Age Females

2.95e-08

2.03e-06

Females

3.10e-08

1.90e-06

Males

2.94e-08

1.60e-06

Total

3.66e-08

2.42e-06

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