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4-tert-Butyl-2-methylthiophenol
15570-10-2 | DTXSID3051751

Searched by CAS-RN: Found 1 result for '15570-10-2'.

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Intrinsic Properties

Molecular Formula: C11H16S

Average Mass: 180.31 g/mol

Monoisotopic Mass: 180.097272 g/mol

Structural Identifiers

IUPAC Name: 4-tert-Butyl-2-methylbenzene-1-thiol

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

InChI String: InChI=1S/C11H16S/c1-8-7-9(11(2,3)4)5-6-10(8)12/h5-7,12H,1-4H3

InChIKey: DUZJXKYBSMFDIU-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/DTXSID3051751 (accessed June 21, 2018), 4-tert-Butyl-2-methylthiophenol

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

-

4.59 (5)

-

4.54

-

4.14 to 5.14

-

Water Solubility

-

3.43e-05 (3)

-

2.21e-05

-

1.24e-05 to 6.84e-05

mol/L

Density

-

1.03 (2)

-

1.03

-

9.75e-01 to 1.09

g/cm^3

Flash Point

-

97.1 (2)

-

97.1

-

94.5 to 99.6

°C

Melting Point

-

7.11 (4)

-

14.0

-

-32.0 to 32.4

°C

Boiling Point

-

247 (5)

-

246

-

240 to 253

°C

Surface Tension

-

32.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.16e-01 (4)

-

1.15e-01

-

4.27e-02 to 1.90e-01

mmHg

Viscosity

-

2.45 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.66 (1)

- - - - -

Henry's Law

-

5.22e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

57.6 (1)

- - - -

cm^3

Molar Volume

-

185 (1)

- - - -

cm^3

Polarizability

-

22.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.59 (5)

4.54

4.14 to 5.14

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.14

Not Available

Not Available

NICEATM

4.54

Not Available

Available

ACD/Labs Consensus

4.47

Not Available

Not Available

ACD/Labs

4.67

Not Available

Not Available

OPERA

4.14

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.43e-05 (3)

2.21e-05

1.24e-05 to 6.84e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.24e-05 mol/L

Not Available

Not Available

NICEATM

6.84e-05 mol/L

Not Available

Available

OPERA

2.21e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.03 (2)

1.03

9.75e-01 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.75e-01 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

97.1 (2)

97.1

94.5 to 99.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

94.5 °C

Not Available

Not Available

TEST

99.6 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

7.11 (4)

14.0

-32.0 to 32.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

32.4 °C

Not Available

Not Available

NICEATM

-32.0 °C

Not Available

Available

TEST

27.3 °C

TEST Report

Not Available

OPERA

7.25e-01 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

247 (5)

246

240 to 253

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

253 °C

Not Available

Not Available

NICEATM

244 °C

Not Available

Available

ACD/Labs

246 °C

Not Available

Not Available

TEST

240 °C

TEST Report

Not Available

OPERA

250 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.16e-01 (4)

1.15e-01

4.27e-02 to 1.90e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.66e-02 mmHg

Not Available

Available

ACD/Labs

4.27e-02 mmHg

Not Available

Not Available

TEST

1.90e-01 mmHg

TEST Report

Not Available

OPERA

1.34e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.45 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.22e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.22e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

57.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

185 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

185 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4150 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.81e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.67 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.30 (1)

- - - -

days

Bioconcentration Factor

-

125 (2)

-

125

-

27.6 to 222

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4150 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4150 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.81e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.81e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.67 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.30 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.30 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

125 (2)

125

27.6 to 222

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

27.6

Not Available

Available

OPERA

222

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-tert-Butyl-2-methylthiophenol
4-tert-Butyl-2-methylbenzene-1-thiol
Benzenethiol, 4-(1,1-dimethylethyl)-2-methyl-
15570-10-2 Active CAS-RN
NSC 47207
Pitt-Consol 646
p-tert-Butyl-o-methylbenzenethiol
UNII-LI73741492 FDA Registry Number
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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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