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2-Hexenoic acid, 3-propyl-
59117-27-0 | DTXSID60207856

Searched by CAS-RN: Found 1 result for '59117-27-0'.

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Intrinsic Properties

Molecular Formula: C9H16O2

Average Mass: 156.225 g/mol

Monoisotopic Mass: 156.115030 g/mol

Structural Identifiers

IUPAC Name: 3-Propylhex-2-enoic acid

SMILES: CCCC(CCC)=CC(O)=O

InChI String: InChI=1S/C9H16O2/c1-3-5-8(6-4-2)7-9(10)11/h7H,3-6H2,1-2H3,(H,10,11)

InChIKey: LMCKTTNJLDJGTQ-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/DTXSID60207856 (accessed May 21, 2018), 2-Hexenoic acid, 3-propyl-

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

-

2.89 (5)

-

3.01

-

1.91 to 3.48

-

Water Solubility

-

7.73e-03 (4)

-

7.34e-03

-

1.51e-03 to 1.47e-02

mol/L

Density

-

9.92e-01 (1)

- - - -

g/cm^3

Flash Point

-

151 (2)

-

151

-

135 to 167

°C

Melting Point

-

42.7 (4)

-

47.4

-

18.6 to 57.4

°C

Boiling Point

-

257 (5)

-

260

-

235 to 276

°C

Surface Tension

-

28.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

144 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.98e-02 (4)

-

7.08e-03

-

1.19e-03 to 1.04e-01

mmHg

Viscosity

-

3.48 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.29 (1)

- - - - -

Henry's Law

-

1.70e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.89 (5)

3.01

1.91 to 3.48

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.37

Not Available

Not Available

NICEATM

3.01

Not Available

Available

ACD/Labs Consensus

2.68

Not Available

Not Available

ACD/Labs

3.48

Not Available

Not Available

OPERA

1.91

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.73e-03 (4)

7.34e-03

1.51e-03 to 1.47e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51e-03 mol/L

Not Available

Not Available

NICEATM

1.93e-03 mol/L

Not Available

Available

OPERA

1.27e-02 mol/L

OPERA Model Report

Available

TEST

1.47e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.92e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

151 (2)

151

135 to 167

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

167 °C

Not Available

Not Available

TEST

135 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

42.7 (4)

47.4

18.6 to 57.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

49.7 °C

Not Available

Not Available

NICEATM

45.1 °C

Not Available

Available

OPERA

57.4 °C

OPERA Model Report

Available

TEST

18.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

257 (5)

260

235 to 276

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

263 °C

Not Available

Not Available

NICEATM

251 °C

Not Available

Available

ACD/Labs

260 °C

Not Available

Not Available

OPERA

276 °C

OPERA Model Report

Available

TEST

235 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

28.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

28.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

144 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

144 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.98e-02 (4)

7.08e-03

1.19e-03 to 1.04e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.19e-03 mmHg

Not Available

Available

ACD/Labs

3.67e-03 mmHg

Not Available

Not Available

OPERA

1.04e-01 mmHg

OPERA Model Report

Available

TEST

1.05e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.48 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.29

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.70e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

52.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.57e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.20e-02 (1)

- - - -

days

Bioconcentration Factor

-

4.48 (3)

-

4.51

-

3.12 to 5.79

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

52.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

52.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.57e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.57e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.20e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.20e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

4.48 (3)

4.51

3.12 to 5.79

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.51

Not Available

Available

OPERA

3.12

OPERA Model Report

Available

TEST

5.79

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Hexenoic acid, 3-propyl-
3-Propylhex-2-enoic acid
59117-27-0 Active CAS-RN
3-02-00-01350 Beilstein Registry Number
BRN 1757979
3-Propyl-2-hexenoic acid
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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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