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5-Methylhex-1-ene
3524-73-0 | DTXSID60188732

Searched by CAS-RN: Found 1 result for '3524-73-0'.

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Intrinsic Properties

Molecular Formula: C7H14

Average Mass: 98.189 g/mol

Monoisotopic Mass: 98.109550 g/mol

Structural Identifiers

IUPAC Name: 5-Methylhex-1-ene

SMILES: CC(C)CCC=C

InChI String: InChI=1S/C7H14/c1-4-5-6-7(2)3/h4,7H,1,5-6H2,2-3H3

InChIKey: JIUFYGIESXPUPL-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/DTXSID60188732 (accessed July 21, 2018), 5-Methylhex-1-ene

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

-

3.61 (5)

-

3.67

-

3.33 to 3.78

-

Water Solubility

-

4.73e-04 (4)

-

2.62e-04

-

1.72e-04 to 1.20e-03

mol/L

Density

-

7.25e-01 (1)

- - - -

g/cm^3

Flash Point

-

8.70e-01 (2)

-

8.70e-01

-

-6.54 to 8.29

°C

Melting Point

-

-118 (4)

-

-122

-

-136 to -94.2

°C

Boiling Point

85.1 (3)

84.7 (5)

85.0

84.5

85.0 to 85.3

79.6 to 89.6

°C

Surface Tension

-

18.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

122 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

88.9 (4)

-

83.0

-

75.2 to 114

mmHg

Viscosity

-

3.52e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.10 (1)

- - - - -

Henry's Law

-

2.35e-01 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.61 (5)

3.67

3.33 to 3.78

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.57

Not Available

Not Available

NICEATM

3.72

Not Available

Available

ACD/Labs Consensus

3.33

Not Available

Not Available

ACD/Labs

3.78

Not Available

Not Available

OPERA

3.67

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.73e-04 (4)

2.62e-04

1.72e-04 to 1.20e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.13e-04 mol/L

Not Available

Not Available

NICEATM

2.11e-04 mol/L

Not Available

Available

OPERA

1.72e-04 mol/L

OPERA Model Report

Available

TEST

1.20e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

7.25e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.25e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

8.70e-01 (2)

8.70e-01

-6.54 to 8.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

-6.54 °C

Not Available

Not Available

TEST

8.29 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-118 (4)

-122

-136 to -94.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-94.2 °C

Not Available

Not Available

NICEATM

-132 °C

Not Available

Available

OPERA

-136 °C

OPERA Model Report

Available

TEST

-111 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

85.1 (3)

85.0

85.0 to 85.3

Predicted

84.7 (5)

84.5

79.6 to 89.6

Experimental

Source

Result

Alfa Aesar

85.0 °C

Alfa Aesar

85.0 °C

PhysPropNCCT

85.3 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

79.6 °C

Not Available

Not Available

NICEATM

84.3 °C

Not Available

Available

ACD/Labs

85.4 °C

Not Available

Not Available

OPERA

84.5 °C

OPERA Model Report

Available

TEST

89.6 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

18.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

18.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

122 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

122 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

88.9 (4)

83.0

75.2 to 114

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

114 mmHg

Not Available

Available

ACD/Labs

77.8 mmHg

Not Available

Not Available

OPERA

75.2 mmHg

OPERA Model Report

Available

TEST

88.3 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.52e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.52e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.35e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.35e-01 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

252 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.64e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.25 (1)

- - - -

days

Bioconcentration Factor

-

115 (3)

-

132

-

49.7 to 165

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

252 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

252 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.64e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.64e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.25 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

115 (3)

132

49.7 to 165

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

49.7

Not Available

Available

OPERA

165

OPERA Model Report

Available

TEST

132

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5-Methylhex-1-ene
1-Hexene, 5-methyl-
3524-73-0 Active CAS-RN
EINECS 222-541-3
UNII-D7GF4GV7QR FDA Registry Number
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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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