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Chavicol
501-92-8 | DTXSID60198210

Searched by CAS-RN: Found 1 result for '501-92-8'.

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Intrinsic Properties

Molecular Formula: C9H10O

Average Mass: 134.178 g/mol

Monoisotopic Mass: 134.073165 g/mol

Structural Identifiers

IUPAC Name: 4-(Prop-2-en-1-yl)phenol

SMILES: OC1=CC=C(CC=C)C=C1

InChI String: InChI=1S/C9H10O/c1-2-3-8-4-6-9(10)7-5-8/h2,4-7,10H,1,3H2

InChIKey: RGIBXDHONMXTLI-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/DTXSID60198210 (accessed July 22, 2018), Chavicol

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

-

2.57 (5)

-

2.52

-

2.21 to 2.91

-

Water Solubility

-

1.88e-02 (4)

-

1.25e-02

-

8.27e-03 to 4.18e-02

mol/L

Density

-

1.04 (1)

- - - -

g/cm^3

Flash Point

-

104 (2)

-

104

-

103 to 105

°C

Melting Point

15.8 (2)

30.4 (4)

15.8

29.5

15.8

19.6 to 43.1

°C

Boiling Point

237 (2)

232 (5)

237

232

235 to 238

228 to 238

°C

Surface Tension

-

36.4 (1)

- - - -

dyn/cm

Thermal Conductivity

-

148 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.37e-02 (4)

-

2.47e-02

-

7.39e-03 to 3.78e-02

mmHg

Viscosity

-

5.00 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.81 (1)

- - - - -

Henry's Law

-

5.07e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.57 (5)

2.52

2.21 to 2.91

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.91

Not Available

Not Available

NICEATM

2.21

Not Available

Available

ACD/Labs Consensus

2.52

Not Available

Not Available

ACD/Labs

2.50

Not Available

Not Available

OPERA

2.69

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.88e-02 (4)

1.25e-02

8.27e-03 to 4.18e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.27e-03 mol/L

Not Available

Not Available

NICEATM

1.13e-02 mol/L

Not Available

Available

OPERA

4.18e-02 mol/L

OPERA Model Report

Available

TEST

1.37e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.04 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

104 (2)

104

103 to 105

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 °C

Not Available

Not Available

TEST

105 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

15.8 (2)

15.8

15.8

Predicted

30.4 (4)

29.5

19.6 to 43.1

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

15.8 °C

PhysPropNCCT

15.8 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

37.0 °C

Not Available

Not Available

NICEATM

43.1 °C

Not Available

Available

OPERA

19.6 °C

OPERA Model Report

Available

TEST

21.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

237 (2)

237

235 to 238

Predicted

232 (5)

232

228 to 238

Experimental

Source

Result

Food and Agriculture Organization of the United Nations

235 °C

PhysPropNCCT

238 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

228 °C

Not Available

Not Available

NICEATM

233 °C

Not Available

Available

ACD/Labs

238 °C

Not Available

Not Available

OPERA

232 °C

OPERA Model Report

Available

TEST

228 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

36.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

148 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

148 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.37e-02 (4)

2.47e-02

7.39e-03 to 3.78e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.39e-03 mmHg

Not Available

Available

ACD/Labs

2.82e-02 mmHg

Not Available

Not Available

OPERA

2.13e-02 mmHg

OPERA Model Report

Available

TEST

3.78e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

5.00 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

5.00 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.81 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.81

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.07e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.07e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

621 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.29e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.82e-01 (1)

- - - -

days

Bioconcentration Factor

-

63.9 (3)

-

15.0

-

10.4 to 166

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

621 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

621 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.29e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.29e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.82e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.82e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

63.9 (3)

15.0

10.4 to 166

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

166

Not Available

Available

OPERA

15.0

OPERA Model Report

Available

TEST

10.4

TEST Report

Not Available

Found 14 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Chavicol
4-(Prop-2-en-1-yl)phenol
Phenol, 4-(2-propen-1-yl)-
501-92-8 Active CAS-RN
EINECS 207-929-2
NSC 290195
UNII-Q5ER4K6969 FDA Registry Number
4-(2-Propenyl)phenol
4-(Prop-2-enyl)-phenol
4-Allylphenol
gamma-(p-hydroxyphenyl)-alpha-propylene
p-Allylphenol
p-Chavicol
p-Hydroxyallylbenzene
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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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