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1-Methylindene, (R)-
53649-45-9 | DTXSID90201887

Searched by CAS-RN: Found 1 result for '53649-45-9'.

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Intrinsic Properties

Molecular Formula: C10H10

Average Mass: 130.19 g/mol

Monoisotopic Mass: 130.078250 g/mol

Structural Identifiers

IUPAC Name: (1R)-1-Methyl-1H-indene

SMILES: C[C@@H]1C=CC2=CC=CC=C12

InChI String: InChI=1S/C10H10/c1-8-6-7-9-4-2-3-5-10(8)9/h2-8H,1H3/t8-/m1/s1

InChIKey: LRTOHSLOFCWHRF-MRVPVSSYSA-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/DTXSID90201887 (accessed July 22, 2018), 1-Methylindene, (R)-

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

-

3.36 (5)

-

3.40

-

3.07 to 3.67

-

Water Solubility

-

5.68e-04 (4)

-

4.56e-04

-

3.81e-04 to 9.78e-04

mol/L

Density

-

9.96e-01 (1)

- - - -

g/cm^3

Flash Point

-

77.0 (2)

-

77.0

-

76.7 to 77.3

°C

Melting Point

-

10.7 (4)

-

11.8

-

-5.89 to 25.0

°C

Boiling Point

199 (1)

200 (5)

-

199

199

197 to 203

°C

Surface Tension

-

32.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.52e-01 (4)

-

4.86e-01

-

2.76e-01 to 9.61e-01

mmHg

Viscosity

-

1.43 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.75 (1)

- - - - -

Henry's Law

-

4.18e-04 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.36 (5)

3.40

3.07 to 3.67

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.67

Not Available

Not Available

NICEATM

3.07

Not Available

Available

ACD/Labs Consensus

3.58

Not Available

Not Available

ACD/Labs

3.40

Not Available

Not Available

OPERA

3.08

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.68e-04 (4)

4.56e-04

3.81e-04 to 9.78e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.19e-04 mol/L

Not Available

Not Available

NICEATM

9.78e-04 mol/L

Not Available

Available

OPERA

3.94e-04 mol/L

OPERA Model Report

Available

TEST

3.81e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.96e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.96e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

77.0 (2)

77.0

76.7 to 77.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

76.7 °C

Not Available

Not Available

TEST

77.3 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

10.7 (4)

11.8

-5.89 to 25.0

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-5.89 °C

Not Available

Not Available

NICEATM

12.9 °C

Not Available

Available

OPERA

10.7 °C

OPERA Model Report

Available

TEST

25.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

199 (1)

-

199

Predicted

200 (5)

199

197 to 203

Experimental

Source

Result

PhysPropNCCT

199 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

197 °C

Not Available

Not Available

NICEATM

198 °C

Not Available

Available

ACD/Labs

199 °C

Not Available

Not Available

OPERA

203 °C

OPERA Model Report

Available

TEST

202 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

32.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

32.7 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.52e-01 (4)

4.86e-01

2.76e-01 to 9.61e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.61e-01 mmHg

Not Available

Available

ACD/Labs

4.93e-01 mmHg

Not Available

Not Available

OPERA

4.78e-01 mmHg

OPERA Model Report

Available

TEST

2.76e-01 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.43 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.75

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.18e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.18e-04 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1610 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.15e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.67 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.53 (1)

- - - -

days

Bioconcentration Factor

-

189 (3)

-

189

-

125 to 254

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1610 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1610 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.15e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.15e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.67 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.53 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

189 (3)

189

125 to 254

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

125

Not Available

Available

OPERA

189

OPERA Model Report

Available

TEST

254

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Methylindene, (R)-
(1R)-1-Methyl-1H-indene
1H-Indene, 1-methyl-, (1R)-
53649-45-9 Active CAS-RN
UNII-HU10T4AS4F FDA Registry Number
1-Methylindene, R-(-)-
1H-Indene, 1-methyl-, (R)-
(-)-1-Methylindene
R-(-)-1-Methylindene
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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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