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9-Heptacosanone
32666-58-3 | DTXSID00186338

Searched by CAS-RN: Found 1 result for '32666-58-3'.

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Intrinsic Properties

Molecular Formula: C27H54O

Average Mass: 394.728 g/mol

Monoisotopic Mass: 394.417466 g/mol

Structural Identifiers

IUPAC Name: Heptacosan-9-one

SMILES: CCCCCCCCCCCCCCCCCCC(=O)CCCCCCCC

InChI String: InChI=1S/C27H54O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26-27(28)25-23-21-10-8-6-4-2/h3-26H2,1-2H3

InChIKey: RYAQBWLSAXDVIT-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/DTXSID00186338 (accessed June 23, 2018), 9-Heptacosanone

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

-

10.5 (5)

-

11.6

-

7.80 to 12.6

-

Water Solubility

-

9.90e-07 (4)

-

6.46e-07

-

1.14e-12 to 2.67e-06

mol/L

Density

-

7.66e-01 (1)

- - - -

g/cm^3

Flash Point

-

124 (2)

-

124

-

56.1 to 192

°C

Melting Point

-

89.6 (4)

-

75.6

-

50.6 to 157

°C

Boiling Point

-

430 (5)

-

433

-

404 to 454

°C

Surface Tension

-

30.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

157 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.12e-07 (4)

-

2.13e-08

-

5.34e-09 to 4.02e-07

mmHg

Viscosity

-

16.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

7.55e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

10.5 (5)

11.6

7.80 to 12.6

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

11.6

Not Available

Not Available

NICEATM

7.80

Not Available

Available

ACD/Labs Consensus

12.1

Not Available

Not Available

ACD/Labs

12.6

Not Available

Not Available

OPERA

8.59

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

9.90e-07 (4)

6.46e-07

1.14e-12 to 2.67e-06

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.14e-12 mol/L

Not Available

Not Available

NICEATM

2.67e-06 mol/L

Not Available

Available

OPERA

4.83e-08 mol/L

OPERA Model Report

Available

TEST

1.24e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

7.66e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.66e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

124 (2)

124

56.1 to 192

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.1 °C

Not Available

Not Available

TEST

192 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

89.6 (4)

75.6

50.6 to 157

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

157 °C

Not Available

Not Available

NICEATM

77.3 °C

Not Available

Available

OPERA

73.9 °C

OPERA Model Report

Available

TEST

50.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

430 (5)

433

404 to 454

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

438 °C

Not Available

Not Available

NICEATM

404 °C

Not Available

Available

ACD/Labs

454 °C

Not Available

Not Available

OPERA

433 °C

OPERA Model Report

Available

TEST

423 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

30.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

30.6 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

1.12e-07 (4)

2.13e-08

5.34e-09 to 4.02e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.02e-07 mmHg

Not Available

Available

ACD/Labs

2.03e-08 mmHg

Not Available

Not Available

OPERA

5.34e-09 mmHg

OPERA Model Report

Available

TEST

2.24e-08 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

16.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

16.6 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

7.55e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.55e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

10200 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.15e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

91.4 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.20 (1)

- - - -

days

Bioconcentration Factor

-

323 (3)

-

125

-

48.8 to 795

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

10200 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10200 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.15e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.15e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

91.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

91.4 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.20 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.20 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

323 (3)

125

48.8 to 795

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

795

Not Available

Available

OPERA

125

OPERA Model Report

Available

TEST

48.8

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
9-Heptacosanone
Heptacosan-9-one
32666-58-3 Active CAS-RN
BRN 2275165
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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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