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3-Methylindole
83-34-1 | DTXSID8021775

Searched by CAS-RN: Found 1 result for '83-34-1'.

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Intrinsic Properties

Molecular Formula: C9H9N

Average Mass: 131.178 g/mol

Monoisotopic Mass: 131.073499 g/mol

Structural Identifiers

IUPAC Name: 3-Methyl-1H-indole

SMILES: CC1=CNC2=C1C=CC=C2

InChI String: InChI=1S/C9H9N/c1-7-6-10-9-5-3-2-4-8(7)9/h2-6,10H,1H3

InChIKey: ZFRKQXVRDFCRJG-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/DTXSID8021775 (accessed April 22, 2018), 3-Methylindole

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

2.60 (1)

2.45 (5)

-

2.59

2.60

1.88 to 2.60

-

Water Solubility

3.80e-03 (1)

8.64e-03 (4)

-

4.95e-03

3.80e-03

4.17e-03 to 2.05e-02

mol/L

Density

-

1.12 (2)

-

1.12

-

1.11 to 1.12

g/cm^3

Flash Point

-

118 (2)

-

118

-

112 to 123

°C

Melting Point

95.9 (10)

72.4 (4)

96.0

72.6

94.5 to 97.5

53.3 to 91.1

°C

Boiling Point

266 (3)

265 (5)

266

267

265 to 267

253 to 272

°C

Surface Tension

-

46.4 (1)

- - - -

dyn/cm

Vapor Pressure

5.54e-03 (1)

7.36e-03 (4)

-

6.60e-03

5.54e-03

9.44e-04 to 1.53e-02

mmHg

Viscosity

-

4.88 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.77 (1)

- - - - -

Henry's Law

-

1.22e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.66 (1)

- - - - -

Molar Refractivity

-

43.4 (1)

- - - -

cm^3

Molar Volume

-

118 (1)

- - - -

cm^3

Polarizability

-

17.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.60 (1)

-

2.60

Predicted

2.45 (5)

2.59

1.88 to 2.60

Experimental

Source

Result

PhysPropNCCT

2.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.60

Not Available

Not Available

NICEATM

1.88

Not Available

Available

ACD/Labs Consensus

2.59

Not Available

Not Available

ACD/Labs

2.60

Not Available

Not Available

OPERA

2.57

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

3.80e-03 (1)

-

3.80e-03

Predicted

8.64e-03 (4)

4.95e-03

4.17e-03 to 2.05e-02

Experimental

Source

Result

PhysPropNCCT

3.80e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.17e-03 mol/L

Not Available

Not Available

NICEATM

2.05e-02 mol/L

Not Available

Available

TEST

4.30e-03 mol/L

TEST Report

Not Available

OPERA

5.59e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.12 (2)

1.12

1.11 to 1.12

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.11 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

118 (2)

118

112 to 123

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 °C

Not Available

Not Available

TEST

123 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

95.9 (10)

96.0

94.5 to 97.5

Predicted

72.4 (4)

72.6

53.3 to 91.1

Boiling Point

Average

Median

Range

Experimental

266 (3)

266

265 to 267

Predicted

265 (5)

267

253 to 272

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

265 °C

Alfa Aesar

267 °C

PhysPropNCCT

266 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

267 °C

Not Available

Not Available

NICEATM

253 °C

Not Available

Available

ACD/Labs

265 °C

Not Available

Not Available

TEST

272 °C

TEST Report

Not Available

OPERA

267 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental

5.54e-03 (1)

-

5.54e-03

Predicted

7.36e-03 (4)

6.60e-03

9.44e-04 to 1.53e-02

Experimental

Source

Result

PhysPropNCCT

5.54e-03 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.57e-03 mmHg

Not Available

Available

ACD/Labs

1.53e-02 mmHg

Not Available

Not Available

TEST

9.44e-04 mmHg

TEST Report

Not Available

OPERA

5.62e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

4.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

4.88 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.77 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.77

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.22e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.22e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.66

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

43.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

118 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

118 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

672 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.09e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.66 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.59e-01 (1)

- - - -

days

Bioconcentration Factor

-

22.8 (3)

-

17.9

-

9.50 to 40.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

672 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

672 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.09e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.09e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.66 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.59e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.59e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

22.8 (3)

17.9

9.50 to 40.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

40.9

Not Available

Available

TEST

17.9

TEST Report

Not Available

OPERA

9.50

OPERA Model Report

Available

Found 23 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Methylindole
3-Methyl-1H-indole
1H-Indole, 3-methyl-
83-34-1 Active CAS-RN
1H-Indole, 3-methyl-
3-Methyl-1H-indole
3-Methyl-4,5-benzopyrrole
3-Methylindol
3-metilindol
INDOLE(1H), 3-METHYL-
Indole, 3-methyl-
Indole, 3-methyl-(skatole)
NSC 122024
Scatole
Skatole
β-Methylindole
EINECS 201-471-7
FEMA No. 3019
UNII-9W945B5H7R FDA Registry Number
3-MI
Skatol
b-Methylindole
beta-methylindole
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

992nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

6.31e-07

6.22e-05

Ages 12-19

8.34e-07

6.23e-05

Ages 20-65

9.63e-07

6.46e-05

Ages 65+

8.05e-07

6.07e-05

BMI > 30

7.14e-07

5.47e-05

BMI < 30

8.86e-07

5.31e-05

Repro. Age Females

1.38e-06

1.19e-04

Females

1.11e-06

8.68e-05

Males

5.53e-07

4.31e-05

Total

6.39e-07

5.74e-05

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Executive Summary

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