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o-Cresol, 4-cyclohexyl-alpha-(1-pyrrolidinyl)-
106609-23-8 | DTXSID60147662

Searched by CAS-RN: Found 1 result for '106609-23-8'.

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Intrinsic Properties

Molecular Formula: C17H25NO

Average Mass: 259.393 g/mol

Monoisotopic Mass: 259.193614 g/mol

Structural Identifiers

IUPAC Name: 4-Cyclohexyl-2-[(pyrrolidin-1-yl)methyl]phenol

SMILES: OC1=C(CN2CCCC2)C=C(C=C1)C1CCCCC1

InChI String: InChI=1S/C17H25NO/c19-17-9-8-15(14-6-2-1-3-7-14)12-16(17)13-18-10-4-5-11-18/h8-9,12,14,19H,1-7,10-11,13H2

InChIKey: MKXXOEUCQKCJPV-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/DTXSID60147662 (accessed June 21, 2018), o-Cresol, 4-cyclohexyl-alpha-(1-pyrrolidinyl)-

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

-

4.12 (5)

-

3.97

-

3.74 to 4.95

-

Water Solubility

-

2.32e-04 (4)

-

2.71e-04

-

1.66e-06 to 3.84e-04

mol/L

Density

-

1.09 (2)

-

1.09

-

1.09 to 1.10

g/cm^3

Flash Point

-

182 (2)

-

182

-

181 to 182

°C

Melting Point

-

111 (4)

-

122

-

59.3 to 140

°C

Boiling Point

-

347 (5)

-

337

-

310 to 389

°C

Surface Tension

-

44.5 (2)

-

44.5

-

41.8 to 47.2

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.78e-04 (4)

-

1.86e-06

-

5.81e-08 to 1.11e-03

mmHg

Viscosity

-

54.6 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

5.58e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

78.9 (1)

- - - -

cm^3

Molar Volume

-

238 (1)

- - - -

cm^3

Polarizability

-

31.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.12 (5)

3.97

3.74 to 4.95

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.95

Not Available

Not Available

NICEATM

4.11

Not Available

Available

ACD/Labs Consensus

3.74

Not Available

Not Available

ACD/Labs

3.97

Not Available

Not Available

OPERA

3.82

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.32e-04 (4)

2.71e-04

1.66e-06 to 3.84e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.84e-04 mol/L

Not Available

Not Available

NICEATM

1.66e-06 mol/L

Not Available

Available

OPERA

3.84e-04 mol/L

OPERA Model Report

Available

TEST

3.57e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.09 to 1.10

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.10 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

182 (2)

182

181 to 182

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

182 °C

Not Available

Not Available

TEST

181 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

111 (4)

122

59.3 to 140

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

135 °C

Not Available

Not Available

NICEATM

140 °C

Not Available

Available

OPERA

59.3 °C

OPERA Model Report

Available

TEST

110 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

347 (5)

337

310 to 389

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

375 °C

Not Available

Not Available

NICEATM

322 °C

Not Available

Available

ACD/Labs

389 °C

Not Available

Not Available

OPERA

310 °C

OPERA Model Report

Available

TEST

337 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.5 (2)

44.5

41.8 to 47.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.2 dyn/cm

Not Available

Not Available

TEST

41.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.78e-04 (4)

1.86e-06

5.81e-08 to 1.11e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.11e-03 mmHg

Not Available

Available

ACD/Labs

1.28e-06 mmHg

Not Available

Not Available

OPERA

5.81e-08 mmHg

OPERA Model Report

Available

TEST

2.45e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

54.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

54.6 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.58e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.58e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

78.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

78.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

238 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

238 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

839 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.65e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.49 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.13 (1)

- - - -

days

Bioconcentration Factor

-

61.3 (3)

-

61.6

-

25.2 to 97.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

839 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

839 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.65e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.49 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.13 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

61.3 (3)

61.6

25.2 to 97.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

61.6

Not Available

Available

TEST

97.3

TEST Report

Not Available

OPERA

25.2

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
o-Cresol, 4-cyclohexyl-alpha-(1-pyrrolidinyl)-
4-Cyclohexyl-2-[(pyrrolidin-1-yl)methyl]phenol
Phenol, 4-cyclohexyl-2-(1-pyrrolidinylmethyl)-
106609-23-8 Active CAS-RN
4-Cyclohexyl-alpha-(1-pyrrolidinyl)-o-cresol
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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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