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9-Octadecenoic acid (9Z)-, octadecyl ester
17673-49-3 | DTXSID5066243

Searched by CAS-RN: Found 1 result for '17673-49-3'.

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Intrinsic Properties

Molecular Formula: C36H70O2

Average Mass: 534.954 g/mol

Monoisotopic Mass: 534.537581 g/mol

Structural Identifiers

IUPAC Name: Octadecyl octadec-9-enoate

SMILES: CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC

InChI String: InChI=1S/C36H70O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-36(37)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20H,3-17,19,21-35H2,1-2H3

InChIKey: WRPMUZXHQKAAIC-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/DTXSID5066243 (accessed June 21, 2018), 9-Octadecenoic acid (9Z)-, octadecyl ester

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

13.4 (5)

-

15.7

-

8.68 to 17.2

-

Water Solubility

-

5.96e-08 (4)

-

6.00e-09

-

8.44e-18 to 2.26e-07

mol/L

Density

-

8.18e-01 (2)

-

8.18e-01

-

7.72e-01 to 8.63e-01

g/cm^3

Flash Point

-

163 (2)

-

163

-

50.1 to 276

°C

Melting Point

-

83.6 (4)

-

48.8

-

19.1 to 218

°C

Boiling Point

-

513 (5)

-

521

-

420 to 589

°C

Surface Tension

-

30.9 (2)

-

30.9

-

29.5 to 32.2

dyn/cm

Thermal Conductivity

-

157 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.65e-09 (4)

-

1.40e-11

-

7.40e-14 to 6.56e-09

mmHg

Viscosity

-

32.5 (1)

- - - -

cP

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

4.51e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

171 (1)

- - - -

cm^3

Molar Volume

-

620 (1)

- - - -

cm^3

Polarizability

-

67.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

13.4 (5)

15.7

8.68 to 17.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

16.4

Not Available

Not Available

NICEATM

9.21

Not Available

Available

ACD/Labs Consensus

15.7

Not Available

Not Available

ACD/Labs

17.2

Not Available

Not Available

OPERA

8.68

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.96e-08 (4)

6.00e-09

8.44e-18 to 2.26e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.44e-18 mol/L

Not Available

Not Available

NICEATM

2.26e-07 mol/L

Not Available

Available

OPERA

9.09e-09 mol/L

OPERA Model Report

Available

TEST

2.91e-09 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.18e-01 (2)

8.18e-01

7.72e-01 to 8.63e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.63e-01 g/cm^3

Not Available

Not Available

TEST

7.72e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

163 (2)

163

50.1 to 276

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.1 °C

Not Available

Not Available

TEST

276 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

83.6 (4)

48.8

19.1 to 218

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

218 °C

Not Available

Not Available

NICEATM

19.1 °C

Not Available

Available

TEST

45.8 °C

TEST Report

Not Available

OPERA

51.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

513 (5)

521

420 to 589

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

550 °C

Not Available

Not Available

NICEATM

420 °C

Not Available

Available

ACD/Labs

589 °C

Not Available

Not Available

TEST

521 °C

TEST Report

Not Available

OPERA

486 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

30.9 (2)

30.9

29.5 to 32.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.2 dyn/cm

Not Available

Not Available

TEST

29.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

157 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.65e-09 (4)

1.40e-11

7.40e-14 to 6.56e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.56e-09 mmHg

Not Available

Available

ACD/Labs

7.40e-14 mmHg

Not Available

Not Available

TEST

1.56e-12 mmHg

TEST Report

Not Available

OPERA

2.65e-11 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

32.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

32.5 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.51e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

171 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

171 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

620 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

620 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

67.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

67.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

20400 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.17e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

49.8 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.39 (1)

- - - -

days

Bioconcentration Factor

-

32.1 (3)

-

46.2

-

2.17e-01 to 49.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

20400 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

20400 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.17e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.17e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

49.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

49.8 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

32.1 (3)

46.2

2.17e-01 to 49.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.17e-01

Not Available

Available

TEST

46.2

TEST Report

Not Available

OPERA

49.9

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
9-Octadecenoic acid (9Z)-, octadecyl ester
Octadecyl octadec-9-enoate
9-Octadecenoic acid, octadecyl ester
17673-49-3 Active CAS-RN
EINECS 241-651-2
NSC 152063
UNII-5LW6721QE6 FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

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Exposure Predictions

There is no exposure data available.

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