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4-Methyl-2-pentanol
108-11-2 | DTXSID2026781

Searched by CAS-RN: Found 1 result for '108-11-2'.

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Intrinsic Properties

Molecular Formula: C6H14O

Average Mass: 102.177 g/mol

Monoisotopic Mass: 102.104465 g/mol

Structural Identifiers

IUPAC Name: 4-Methylpentan-2-ol

SMILES: CC(C)CC(C)O

InChI String: InChI=1S/C6H14O/c1-5(2)4-6(3)7/h5-7H,4H2,1-3H3

InChIKey: WVYWICLMDOOCFB-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/DTXSID2026781 (accessed June 23, 2018), 4-Methyl-2-pentanol

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

-

1.69 (5)

-

1.68

-

1.57 to 1.89

-

Water Solubility

1.61e-01 (1)

1.33e-01 (4)

-

1.36e-01

1.61e-01

9.51e-02 to 1.65e-01

mol/L

Density

-

8.23e-01 (2)

-

8.23e-01

-

8.12e-01 to 8.34e-01

g/cm^3

Flash Point

-

41.4 (2)

-

41.4

-

41.1 to 41.8

°C

Melting Point

-90.0 (6)

-69.5 (4)

-90.0

-64.3

-90.0

-86.6 to -62.9

°C

Boiling Point

132 (6)

131 (5)

132

131

132 to 133

125 to 134

°C

Surface Tension

-

24.9 (2)

-

24.9

-

24.4 to 25.4

dyn/cm

Thermal Conductivity

-

136 (1)

- - - -

mW/(m*K)

Vapor Pressure

5.30 (1)

3.94 (4)

-

3.96

5.30

3.47 to 4.35

mmHg

Viscosity

-

3.38 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.17 (1)

- - - - -

Henry's Law

4.45e-05 (1)

2.33e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.41 (1)

- - - - -

Molar Refractivity

-

31.3 (1)

- - - -

cm^3

Molar Volume

-

126 (1)

- - - -

cm^3

Polarizability

-

12.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.69 (5)

1.68

1.57 to 1.89

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.68

Not Available

Not Available

NICEATM

1.89

Not Available

Available

ACD/Labs Consensus

1.61

Not Available

Not Available

ACD/Labs

1.57

Not Available

Not Available

OPERA

1.69

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.61e-01 (1)

-

1.61e-01

Predicted

1.33e-01 (4)

1.36e-01

9.51e-02 to 1.65e-01

Experimental

Source

Result

PhysPropNCCT

1.61e-01 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.35e-01 mol/L

Not Available

Not Available

NICEATM

1.38e-01 mol/L

Not Available

Available

TEST

9.51e-02 mol/L

TEST Report

Not Available

OPERA

1.65e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.23e-01 (2)

8.23e-01

8.12e-01 to 8.34e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.12e-01 g/cm^3

Not Available

Not Available

TEST

8.34e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

41.4 (2)

41.4

41.1 to 41.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.1 °C

Not Available

Not Available

TEST

41.8 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-90.0 (6)

-90.0

-90.0

Predicted

-69.5 (4)

-64.3

-86.6 to -62.9

Experimental

Source

Result

NIOSH

-90.0 °C

Jean-Claude Bradley Open Melting Point Dataset

-90.0 °C

Oxford University Chemical Safety Data (No longer updated)

-90.0 °C

Alfa Aesar

-90.0 °C

Alfa Aesar

-90.0 °C

PhysPropNCCT

-90.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-62.9 °C

Not Available

Not Available

NICEATM

-86.6 °C

Not Available

Available

TEST

-64.1 °C

TEST Report

Not Available

OPERA

-64.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

132 (6)

132

132 to 133

Predicted

131 (5)

131

125 to 134

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

132 °C

NIOSH

133 °C

Alfa Aesar

132 °C

Alfa Aesar

132 °C

Arkema

132 °C

PhysPropNCCT

132 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

125 °C

Not Available

Not Available

NICEATM

131 °C

Not Available

Available

ACD/Labs

134 °C

Not Available

Not Available

TEST

134 °C

TEST Report

Not Available

OPERA

131 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

24.9 (2)

24.9

24.4 to 25.4

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.4 dyn/cm

Not Available

Not Available

TEST

24.4 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

136 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

5.30 (1)

-

5.30

Predicted

3.94 (4)

3.96

3.47 to 4.35

Experimental

Source

Result

PhysPropNCCT

5.30 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.25 mmHg

Not Available

Available

ACD/Labs

3.68 mmHg

Not Available

Not Available

TEST

3.47 mmHg

TEST Report

Not Available

OPERA

4.35 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.38 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.38 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.17

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

4.45e-05 (1)

-

-
Predicted

2.33e-05 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

4.45e-05 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.33e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

31.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

126 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

126 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

27.0 (2)

-

27.0

-

26.2 to 27.7

L/kg

Atmos. Hydroxylation Rate

-

1.26e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.12 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.05e-01 (1)

- - - -

days

Bioaccumulation Factor

-

4.67 (1)

- - - - -

Bioconcentration Factor

-

6.63 (5)

-

6.73

-

4.67 to 8.05

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

27.0 (2)

27.0

26.2 to 27.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

27.7 L/kg

Not Available

Not Available

OPERA

26.2 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.26e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.12 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.05e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

4.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.67

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.63 (5)

6.73

4.67 to 8.05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.67

Not Available

Not Available

EPISUITE

5.93

Not Available

Not Available

NICEATM

8.05

Not Available

Available

TEST

7.74

TEST Report

Not Available

OPERA

6.73

OPERA Model Report

Available

Found 42 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Methyl-2-pentanol
4-Methylpentan-2-ol
2-Pentanol, 4-methyl-
108-11-2 Active CAS-RN
4-01-00-01717 Beilstein Registry Number
2-Pentanol, 4-methyl-
(.+-.)-4-Methyl-2-pentanol
1,3-Dimethyl-1-butanol
1,3-Dimethylbutyl alcohol
2-Methyl-4-pentanol
4-Methyl-2-amyl alcohol
4-Methyl-2-pentyl alcohol
4-Methylpentan-2-ol
4-methylpentane-2-ol
4-methyl-pentanol-2
4-metilpentan-2-ol
dl-Methylisobutylcarbinol
Isobutylmethylcarbinol
Isobutylmethylmethanol
METHYL AMYL ALCOHOL
METHYL ISOBUTYL CARBINOL
Methylisobutylcarbinol
NSC 9384
PENTAN-2-OL, 4-METHYL-
UN 2053
M.I.B.C.
BRN 1098268
1,3-Dimethylbutanol
EINECS 203-551-7
Methylisobutyl carbinol
4-Methylpentanol-2
4-Pentanol, 2-methyl-
(+-)-4-Methyl-2-pentanol
4-Metilpentan-2-olo
Alcohol methyl amylique
Alcool methyl amylique
Methyl-isobutylkarbinol
Metilamil alcohol
UNII-8U34XJK0R0 FDA Registry Number
20281-88-3 Deleted CAS-RN
40747-85-1 Deleted CAS-RN
72847-31-5 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

392nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.77e-05

1.08e-03

Ages 12-19

6.11e-06

4.49e-04

Ages 20-65

4.51e-06

3.53e-04

Ages 65+

4.16e-06

3.85e-04

BMI > 30

4.80e-06

3.74e-04

BMI < 30

5.62e-06

3.11e-04

Repro. Age Females

3.94e-06

4.01e-04

Females

4.37e-06

3.02e-04

Males

7.73e-06

6.17e-04

Total

6.79e-06

4.42e-04

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