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3-Methoxybenzyl alcohol
6971-51-3 | DTXSID20220001

Searched by CAS-RN: Found 1 result for '6971-51-3'.

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Intrinsic Properties

Molecular Formula: C8H10O2

Average Mass: 138.166 g/mol

Monoisotopic Mass: 138.068080 g/mol

Structural Identifiers

IUPAC Name: (3-Methoxyphenyl)methanol

SMILES: COC1=CC=CC(CO)=C1

InChI String: InChI=1S/C8H10O2/c1-10-8-4-2-3-7(5-8)6-9/h2-5,9H,6H2,1H3

InChIKey: IIGNZLVHOZEOPV-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/DTXSID20220001 (accessed July 21, 2018), 3-Methoxybenzyl alcohol

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

-

1.10 (5)

-

1.13

-

0.95 to 1.16

-

Water Solubility

-

8.17e-02 (4)

-

4.86e-02

-

2.41e-02 to 2.05e-01

mol/L

Density

-

1.09 (2)

-

1.09

-

1.09

g/cm^3

Flash Point

-

109 (2)

-

109

-

108 to 110

°C

Melting Point

-

33.9 (4)

-

34.8

-

28.7 to 37.1

°C

Boiling Point

253 (3)

243 (5)

253

244

252 to 253

235 to 252

°C

Surface Tension

-

37.2 (2)

-

37.2

-

35.6 to 38.7

dyn/cm

Thermal Conductivity

-

155 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.27e-02 (4)

-

1.56e-02

-

5.76e-04 to 1.91e-02

mmHg

Viscosity

-

8.95 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.40 (1)

- - - - -

Henry's Law

-

3.38e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

39.4 (1)

- - - -

cm^3

Molar Volume

-

127 (1)

- - - -

cm^3

Polarizability

-

15.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.10 (5)

1.13

0.95 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.16

Not Available

Not Available

NICEATM

1.12

Not Available

Available

ACD/Labs Consensus

1.16

Not Available

Not Available

ACD/Labs

0.95

Not Available

Not Available

OPERA

1.13

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.17e-02 (4)

4.86e-02

2.41e-02 to 2.05e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.05e-01 mol/L

Not Available

Not Available

NICEATM

4.78e-02 mol/L

Not Available

Available

OPERA

2.41e-02 mol/L

OPERA Model Report

Available

TEST

4.94e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

109 (2)

109

108 to 110

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 °C

Not Available

Not Available

TEST

108 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

33.9 (4)

34.8

28.7 to 37.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

28.7 °C

Not Available

Not Available

NICEATM

37.0 °C

Not Available

Available

OPERA

32.6 °C

OPERA Model Report

Available

TEST

37.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

253 (3)

253

252 to 253

Predicted

243 (5)

244

235 to 252

Experimental

Source

Result

Alfa Aesar

253 °C

Alfa Aesar

253 °C

PhysPropNCCT

252 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

244 °C

Not Available

Not Available

NICEATM

235 °C

Not Available

Available

ACD/Labs

247 °C

Not Available

Not Available

OPERA

252 °C

OPERA Model Report

Available

TEST

236 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.2 (2)

37.2

35.6 to 38.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.7 dyn/cm

Not Available

Not Available

TEST

35.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

155 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.27e-02 (4)

1.56e-02

5.76e-04 to 1.91e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.76e-04 mmHg

Not Available

Available

ACD/Labs

1.36e-02 mmHg

Not Available

Not Available

OPERA

1.76e-02 mmHg

OPERA Model Report

Available

TEST

1.91e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.95 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.95 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.38e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.38e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

39.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

127 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

43.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.27e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.06e-02 (1)

- - - -

days

Bioconcentration Factor

-

11.9 (3)

-

7.38

-

5.31 to 23.0

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

43.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

43.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.27e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.27e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.06e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.06e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.9 (3)

7.38

5.31 to 23.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

23.0

Not Available

Available

OPERA

5.31

OPERA Model Report

Available

TEST

7.38

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Methoxybenzyl alcohol
(3-Methoxyphenyl)methanol
Benzenemethanol, 3-methoxy-
6971-51-3 Active CAS-RN
EINECS 230-200-5
UNII-I1XC3698N5 FDA Registry Number
3-Anise alcohol
3-Anisyl alcohol
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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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