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CHEMBL157327
66309-83-9 | DTXSID40469096

Searched by Approved Name: Found 1 result for 'CHEMBL157327'.

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Intrinsic Properties

Molecular Formula: C11H12O

Average Mass: 160.216 g/mol

Monoisotopic Mass: 160.088815 g/mol

Structural Identifiers

IUPAC Name: 2,6-Dimethyl-2,3-dihydro-1H-inden-1-one

SMILES: CC1CC2=C(C=C(C)C=C2)C1=O

InChI String: InChI=1S/C11H12O/c1-7-3-4-9-6-8(2)11(12)10(9)5-7/h3-5,8H,6H2,1-2H3

InChIKey: MFCLOAFNUWAGGB-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/DTXSID40469096 (accessed July 22, 2018), CHEMBL157327

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

-

2.68 (4)

-

2.71

-

2.08 to 3.21

-

Water Solubility

-

1.90e-03 (3)

-

1.14e-03

-

3.02e-04 to 4.27e-03

mol/L

Density

-

1.07 (2)

-

1.07

-

1.06 to 1.08

g/cm^3

Flash Point

-

110 (2)

-

110

-

107 to 112

°C

Melting Point

-

32.1 (3)

-

35.2

-

15.7 to 45.5

°C

Boiling Point

-

254 (4)

-

249

-

248 to 271

°C

Surface Tension

-

37.9 (2)

-

37.9

-

37.3 to 38.4

dyn/cm

Thermal Conductivity

-

142 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.33e-02 (4)

-

1.23e-02

-

6.78e-03 to 2.18e-02

mmHg

Viscosity

-

3.48 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.69 (1)

- - - - -

Henry's Law

-

1.53e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

48.1 (1)

- - - -

cm^3

Molar Volume

-

151 (1)

- - - -

cm^3

Polarizability

-

19.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.68 (4)

2.71

2.08 to 3.21

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.36

Not Available

Available

ACD/Labs Consensus

3.21

Not Available

Not Available

ACD/Labs

3.05

Not Available

Not Available

OPERA

2.08

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.90e-03 (3)

1.14e-03

3.02e-04 to 4.27e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.02e-04 mol/L

Not Available

Available

TEST

4.27e-03 mol/L

TEST Report

Not Available

OPERA

1.14e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.07 (2)

1.07

1.06 to 1.08

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.06 g/cm^3

Not Available

Not Available

TEST

1.08 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

110 (2)

110

107 to 112

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 °C

Not Available

Not Available

TEST

107 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

32.1 (3)

35.2

15.7 to 45.5

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

35.2 °C

Not Available

Available

TEST

45.5 °C

TEST Report

Not Available

OPERA

15.7 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

254 (4)

249

248 to 271

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

249 °C

Not Available

Available

ACD/Labs

271 °C

Not Available

Not Available

TEST

249 °C

TEST Report

Not Available

OPERA

248 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.9 (2)

37.9

37.3 to 38.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.3 dyn/cm

Not Available

Not Available

TEST

38.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

142 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.33e-02 (4)

1.23e-02

6.78e-03 to 2.18e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.18e-02 mmHg

Not Available

Available

ACD/Labs

6.78e-03 mmHg

Not Available

Not Available

TEST

1.78e-02 mmHg

TEST Report

Not Available

OPERA

6.82e-03 mmHg

OPERA Model Report

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

5.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.69

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.53e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

48.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

151 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

151 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

19.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

19.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

243 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.29e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

13.9 (3)

-

4.80

-

7.21e-01 to 36.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

243 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

243 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.29e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

13.9 (3)

4.80

7.21e-01 to 36.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.21e-01

Not Available

Available

TEST

36.2

TEST Report

Not Available

OPERA

4.80

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
CHEMBL157327
2,6-Dimethyl-2,3-dihydro-1H-inden-1-one
1H-Inden-1-one, 2,3-dihydro-2,6-dimethyl-
66309-83-9 Active CAS-RN
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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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