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(2-Methyl-1-propenyl)benzene
768-49-0 | DTXSID0061111

Searched by CAS-RN: Found 1 result for '768-49-0'.

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Intrinsic Properties

Molecular Formula: C10H12

Average Mass: 132.206 g/mol

Monoisotopic Mass: 132.093900 g/mol

Structural Identifiers

IUPAC Name: (2-Methylprop-1-en-1-yl)benzene

SMILES: CC(C)=CC1=CC=CC=C1

InChI String: InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3

InChIKey: BTOVVHWKPVSLBI-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/DTXSID0061111 (accessed June 19, 2018), (2-Methyl-1-propenyl)benzene

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 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.61 (5)

-

3.64

-

3.33 to 3.85

-

Water Solubility

-

4.19e-04 (4)

-

3.29e-04

-

3.01e-04 to 7.19e-04

mol/L

Density

-

9.03e-01 (2)

-

9.03e-01

-

9.01e-01 to 9.05e-01

g/cm^3

Flash Point

-

61.1 (2)

-

61.1

-

58.9 to 63.4

°C

Melting Point

-

-34.3 (4)

-

-36.1

-

-52.8 to -12.4

°C

Boiling Point

-

189 (5)

-

189

-

188 to 191

°C

Surface Tension

-

30.4 (2)

-

30.4

-

29.8 to 31.0

dyn/cm

Vapor Pressure

-

1.64 (4)

-

1.29

-

8.49e-01 to 3.13

mmHg

Viscosity

-

1.05 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.45 (1)

- - - - -

Henry's Law

-

8.84e-03 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

46.6 (1)

- - - -

cm^3

Molar Volume

-

147 (1)

- - - -

cm^3

Polarizability

-

18.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.61 (5)

3.64

3.33 to 3.85

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.85

Not Available

Not Available

NICEATM

3.33

Not Available

Available

ACD/Labs Consensus

3.45

Not Available

Not Available

ACD/Labs

3.78

Not Available

Not Available

OPERA

3.64

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.19e-04 (4)

3.29e-04

3.01e-04 to 7.19e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.48e-04 mol/L

Not Available

Not Available

NICEATM

7.19e-04 mol/L

Not Available

Available

OPERA

3.10e-04 mol/L

OPERA Model Report

Available

TEST

3.01e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.03e-01 (2)

9.03e-01

9.01e-01 to 9.05e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.01e-01 g/cm^3

Not Available

Not Available

TEST

9.05e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

61.1 (2)

61.1

58.9 to 63.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

58.9 °C

Not Available

Not Available

TEST

63.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-34.3 (4)

-36.1

-52.8 to -12.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-32.6 °C

Not Available

Not Available

NICEATM

-39.5 °C

Not Available

Available

OPERA

-52.8 °C

OPERA Model Report

Available

TEST

-12.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

189 (5)

189

188 to 191

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

191 °C

Not Available

Not Available

NICEATM

191 °C

Not Available

Available

ACD/Labs

188 °C

Not Available

Not Available

OPERA

188 °C

OPERA Model Report

Available

TEST

189 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

30.4 (2)

30.4

29.8 to 31.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.0 dyn/cm

Not Available

Not Available

TEST

29.8 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.64 (4)

1.29

8.49e-01 to 3.13

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.13 mmHg

Not Available

Available

ACD/Labs

8.49e-01 mmHg

Not Available

Not Available

OPERA

1.37 mmHg

OPERA Model Report

Available

TEST

1.21 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.05 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.45

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.84e-03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.84e-03 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

46.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

147 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

147 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

978 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

3.30e-11 (1)

4.09e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.9 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.95e-01 (1)

- - - -

days

Bioconcentration Factor

-

208 (3)

-

185

-

176 to 264

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

978 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

978 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

3.30e-11 (1)

-

-
Predicted

4.09e-11 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

3.30e-11 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.09e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.9 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.95e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.95e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

208 (3)

185

176 to 264

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

185

Not Available

Available

OPERA

176

OPERA Model Report

Available

TEST

264

TEST Report

Not Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(2-Methyl-1-propenyl)benzene
(2-Methylprop-1-en-1-yl)benzene
Benzene, (2-methyl-1-propen-1-yl)-
768-49-0 Active CAS-RN
1,1-Dimethyl-2-phenylethylene
EINECS 212-194-6
beta-Methylisoallylbenzene
2-Methyl-1-phenylpropene
2-Methyl-1-phenyl-1-propene
(2-Methylpropenyl)benzene
NSC 163349
1-Phenyl-2-methylpropene
1-Propene, 2-methyl-1-phenyl-
Propene, 2-methyl-1-phenyl-
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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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