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4-Carboxybutylammonium chloride
627-95-2 | DTXSID80211773

Searched by CAS-RN: Found 1 result for '627-95-2'.

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Intrinsic Properties

Molecular Formula: C5H12ClNO2

Average Mass: 153.61 g/mol

Monoisotopic Mass: 153.055656 g/mol

Structural Identifiers

IUPAC Name: 5-Aminopentanoic acid--hydrogen chloride (1/1)

SMILES: Cl.NCCCCC(O)=O

InChI String: InChI=1S/C5H11NO2.ClH/c6-4-2-1-3-5(7)8;/h1-4,6H2,(H,7,8);1H

InChIKey: BLOIUFYKQCCAGP-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/DTXSID80211773 (accessed April 25, 2018), 4-Carboxybutylammonium chloride

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-1.46 (4)

-

-1.45

-

-2.62 to -0.340

-

Water Solubility

-

6.37 (3)

-

8.01

-

1.58 to 9.52

mol/L

Density

-

1.07 (2)

-

1.07

-

1.06 to 1.07

g/cm^3

Flash Point

-

115 (2)

-

115

-

103 to 127

°C

Melting Point

94.3 (4)

159 (3)

94.0

164

93.0 to 96.0

119 to 193

°C

Boiling Point

-

241 (4)

-

242

-

215 to 265

°C

Surface Tension

-

37.3 (2)

-

37.3

-

30.5 to 44.1

dyn/cm

Thermal Conductivity

-

205 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.26e-03 (4)

-

4.64e-03

-

1.18e-05 to 1.98e-02

mmHg

Viscosity

-

4.14 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.42 (1)

- - - - -

Henry's Law

-

4.43e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.47 (1)

- - - - -

Molar Refractivity

-

30.3 (1)

- - - -

cm^3

Molar Volume

-

109 (1)

- - - -

cm^3

Polarizability

-

12.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.46 (4)

-1.45

-2.62 to -0.340

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-2.36

Not Available

Available

ACD/Labs Consensus

-0.532

Not Available

Not Available

ACD/Labs

-0.340

Not Available

Not Available

OPERA

-2.62

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.37 (3)

8.01

1.58 to 9.52

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.52 mol/L

Not Available

Available

OPERA

8.01 mol/L

OPERA Model Report

Available

TEST

1.58 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (2)

1.07

1.06 to 1.07

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

115 (2)

115

103 to 127

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 °C

Not Available

Not Available

TEST

127 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

94.3 (4)

94.0

93.0 to 96.0

Predicted

159 (3)

164

119 to 193

Experimental

Source

Result

TCI

96.0 °C

Biosynth

95.0 °C

Alfa Aesar

93.0 °C

Alfa Aesar

93.0 °C

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

119 °C

Not Available

Available

OPERA

193 °C

OPERA Model Report

Available

TEST

164 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

241 (4)

242

215 to 265

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

265 °C

Not Available

Available

ACD/Labs

247 °C

Not Available

Not Available

OPERA

215 °C

OPERA Model Report

Available

TEST

236 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.3 (2)

37.3

30.5 to 44.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.1 dyn/cm

Not Available

Not Available

TEST

30.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

205 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

205 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.26e-03 (4)

4.64e-03

1.18e-05 to 1.98e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.18e-05 mmHg

Not Available

Available

ACD/Labs

8.25e-03 mmHg

Not Available

Not Available

OPERA

1.98e-02 mmHg

OPERA Model Report

Available

TEST

1.03e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.14 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.43e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.43e-10 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

30.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

109 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

109 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

12.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.02e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.16e-02 (1)

- - - -

days

Bioconcentration Factor

-

1.63 (3)

-

5.53e-01

-

1.84e-01 to 4.16

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

12.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.02e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-11 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

8.16e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.16e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.63 (3)

5.53e-01

1.84e-01 to 4.16

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.84e-01

Not Available

Available

OPERA

4.16

OPERA Model Report

Available

TEST

5.53e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Carboxybutylammonium chloride
5-Aminopentanoic acid--hydrogen chloride (1/1)
Pentanoic acid, 5-amino-, hydrochloride (1:1)
627-95-2 Active CAS-RN
EINECS 211-021-1
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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