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2-Isopropyl-5-methylphenetole
4732-12-1 | DTXSID4063583

Searched by CAS-RN: Found 1 result for '4732-12-1'.

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Intrinsic Properties

Molecular Formula: C12H18O

Average Mass: 178.275 g/mol

Monoisotopic Mass: 178.135765 g/mol

Structural Identifiers

IUPAC Name: 2-Ethoxy-4-methyl-1-(propan-2-yl)benzene

SMILES: CCOC1=C(C=CC(C)=C1)C(C)C

InChI String: InChI=1S/C12H18O/c1-5-13-12-8-10(4)6-7-11(12)9(2)3/h6-9H,5H2,1-4H3

InChIKey: XBHCIDWYCKQMQS-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/DTXSID4063583 (accessed May 21, 2018), 2-Isopropyl-5-methylphenetole

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

-

4.47 (5)

-

4.46

-

3.88 to 5.28

-

Water Solubility

-

4.73e-04 (4)

-

5.09e-04

-

3.95e-05 to 8.34e-04

mol/L

Density

-

9.23e-01 (2)

-

9.23e-01

-

9.08e-01 to 9.38e-01

g/cm^3

Flash Point

-

93.6 (2)

-

93.6

-

91.7 to 95.4

°C

Melting Point

-

-2.90 (4)

-

-7.61

-

-14.2 to 17.8

°C

Boiling Point

-

238 (5)

-

238

-

225 to 253

°C

Surface Tension

-

30.1 (2)

-

30.1

-

29.2 to 31.0

dyn/cm

Thermal Conductivity

-

125 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.58e-02 (4)

-

2.64e-02

-

2.17e-03 to 2.08e-01

mmHg

Viscosity

-

2.64 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.65 (1)

- - - - -

Henry's Law

-

9.64e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

56.6 (1)

- - - -

cm^3

Molar Volume

-

196 (1)

- - - -

cm^3

Polarizability

-

22.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.47 (5)

4.46

3.88 to 5.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.57

Not Available

Not Available

NICEATM

3.88

Not Available

Available

ACD/Labs Consensus

4.18

Not Available

Not Available

ACD/Labs

4.46

Not Available

Not Available

OPERA

5.28

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.73e-04 (4)

5.09e-04

3.95e-05 to 8.34e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.95e-05 mol/L

Not Available

Not Available

NICEATM

3.49e-04 mol/L

Not Available

Available

OPERA

6.69e-04 mol/L

OPERA Model Report

Available

TEST

8.34e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.23e-01 (2)

9.23e-01

9.08e-01 to 9.38e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.08e-01 g/cm^3

Not Available

Not Available

TEST

9.38e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

93.6 (2)

93.6

91.7 to 95.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.7 °C

Not Available

Not Available

TEST

95.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-2.90 (4)

-7.61

-14.2 to 17.8

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

17.8 °C

Not Available

Not Available

NICEATM

-7.90 °C

Not Available

Available

OPERA

-7.31 °C

OPERA Model Report

Available

TEST

-14.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

238 (5)

238

225 to 253

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

238 °C

Not Available

Not Available

NICEATM

225 °C

Not Available

Available

ACD/Labs

253 °C

Not Available

Not Available

OPERA

234 °C

OPERA Model Report

Available

TEST

243 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

30.1 (2)

30.1

29.2 to 31.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.2 dyn/cm

Not Available

Not Available

TEST

31.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

125 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

125 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.58e-02 (4)

2.64e-02

2.17e-03 to 2.08e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.17e-03 mmHg

Not Available

Available

ACD/Labs

2.98e-02 mmHg

Not Available

Not Available

OPERA

2.08e-01 mmHg

OPERA Model Report

Available

TEST

2.31e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.64 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.65

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.64e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.64e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

56.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

196 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

196 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

3970 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.99e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.36 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.83 (1)

- - - -

days

Bioconcentration Factor

-

130 (3)

-

158

-

57.1 to 173

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

3970 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3970 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.99e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.99e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.36 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.83 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.83 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

130 (3)

158

57.1 to 173

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

173

Not Available

Available

OPERA

158

OPERA Model Report

Available

TEST

57.1

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Isopropyl-5-methylphenetole
2-Ethoxy-4-methyl-1-(propan-2-yl)benzene
Benzene, 2-ethoxy-4-methyl-1-(1-methylethyl)-
4732-12-1 Active CAS-RN
BRN 2518191
EINECS 225-237-9
2-Isopropyl-5-methylphenethole
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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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