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2-Butanol
78-92-2 | DTXSID9021762

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID9021762'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C4H10O

Average Mass: 74.123 g/mol

Monoisotopic Mass: 74.073165 g/mol

Structural Identifiers

IUPAC Name: Butan-2-ol

SMILES: CCC(C)O

InChI String: InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChIKey: BTANRVKWQNVYAZ-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/DTXSID9021762 (accessed May 21, 2018), 2-Butanol

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

0.61 (1)

7.44e-01 (5)

-

7.53e-01

0.61

6.91e-01 to 7.74e-01

-

Water Solubility

2.44 (1)

2.05 (4)

-

1.87

2.44

1.38 to 3.08

mol/L

Density

-

8.36e-01 (2)

-

8.36e-01

-

8.02e-01 to 0.87

g/cm^3

Flash Point

-

28.3 (2)

-

28.3

-

26.7 to 29.9

°C

Melting Point

-115 (7)

-80.6 (4)

-115

-78.6

-115

-97.0 to -68.2

°C

Boiling Point

99.2 (5)

101 (5)

99.5

97.4

98.0 to 99.5

91.8 to 115

°C

Surface Tension

-

24.2 (2)

-

24.2

-

24.0 to 24.4

dyn/cm

Thermal Conductivity

-

144 (1)

- - - -

mW/(m*K)

Vapor Pressure

18.3 (1)

17.5 (4)

-

18.3

18.3

8.13 to 25.2

mmHg

Viscosity

-

3.02 (1)

- - - -

cP

LogKoa: Octanol-Air

3.85 (1)

3.95 (1)

- - - - -

Henry's Law

9.06e-06 (1)

1.02e-05 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.39 (1)

- - - - -

Molar Refractivity

-

22.1 (1)

- - - -

cm^3

Molar Volume

-

92.4 (1)

- - - -

cm^3

Polarizability

-

8.75 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.61 (1)

-

0.61

Predicted

7.44e-01 (5)

7.53e-01

6.91e-01 to 7.74e-01

Experimental

Source

Result

PhysPropNCCT

0.61

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.77

Not Available

Not Available

NICEATM

7.53e-01

Not Available

Available

ACD/Labs Consensus

0.73

Not Available

Not Available

ACD/Labs

6.91e-01

Not Available

Not Available

OPERA

7.74e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

2.44 (1)

-

2.44

Predicted

2.05 (4)

1.87

1.38 to 3.08

Experimental

Source

Result

PhysPropNCCT

2.44 mol/L

Predicted

Source

Result

Calculation Details

QMRF

TEST

1.38 mol/L

Not Available

Not Available

EPISUITE

1.76 mol/L

Not Available

Not Available

NICEATM

3.08 mol/L

Not Available

Available

OPERA

1.98 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.36e-01 (2)

8.36e-01

8.02e-01 to 0.87

Predicted

Source

Result

Calculation Details

QMRF

TEST

0.87 g/cm^3

TEST Report

Not Available

ACD/Labs

8.02e-01 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

28.3 (2)

28.3

26.7 to 29.9

Predicted

Source

Result

Calculation Details

QMRF

TEST

29.9 °C

Not Available

Not Available

ACD/Labs

26.7 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental

-115 (7)

-115

-115

Predicted

-80.6 (4)

-78.6

-97.0 to -68.2

Experimental

Source

Result

NIOSH

-115 °C

Jean-Claude Bradley Open Melting Point Dataset

-115 °C

Jean-Claude Bradley Open Melting Point Dataset

-115 °C

Oxford University Chemical Safety Data (No longer updated)

-115 °C

Alfa Aesar

-115 °C

Alfa Aesar

-115 °C

PhysPropNCCT

-115 °C

Predicted

Source

Result

Calculation Details

QMRF

TEST

-68.2 °C

Not Available

Not Available

EPISUITE

-76.3 °C

Not Available

Not Available

NICEATM

-97.0 °C

Not Available

Available

OPERA

-80.8 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

99.2 (5)

99.5

98.0 to 99.5

Predicted

101 (5)

97.4

91.8 to 115

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

98.0 °C

NIOSH

99.4 °C

Alfa Aesar

99.5 °C

Alfa Aesar

99.5 °C

PhysPropNCCT

99.5 °C

Predicted

Source

Result

Calculation Details

QMRF

TEST

115 °C

TEST Report

Not Available

EPISUITE

91.8 °C

Not Available

Not Available

NICEATM

97.4 °C

Not Available

Available

ACD/Labs

96.6 °C

Not Available

Not Available

OPERA

103 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

24.2 (2)

24.2

24.0 to 24.4

Predicted

Source

Result

Calculation Details

QMRF

TEST

24.0 dyn/cm

TEST Report

Not Available

ACD/Labs

24.4 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

144 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

144 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

18.3 (1)

-

18.3

Predicted

17.5 (4)

18.3

8.13 to 25.2

Experimental

Source

Result

PhysPropNCCT

18.3 mmHg

Predicted

Source

Result

Calculation Details

QMRF

TEST

8.13 mmHg

Not Available

Not Available

NICEATM

24.5 mmHg

Not Available

Available

ACD/Labs

25.2 mmHg

Not Available

Not Available

OPERA

12.0 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.02 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental

3.85 (1)

-

-
Predicted

3.95 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

3.85

Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.95

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

9.06e-06 (1)

-

-
Predicted

1.02e-05 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

9.06e-06 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.02e-05 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.39 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.39

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

22.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

92.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

92.4 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

8.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

8.75 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

8.98 (2)

-

8.98

-

7.10 to 10.9

L/kg

Atmos. Hydroxylation Rate

9.60e-12 (1)

8.64e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.67 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.08e-02 (1)

- - - -

days

Bioaccumulation Factor

-

1.19 (1)

- - - - -

Bioconcentration Factor

-

3.95 (5)

-

3.16

-

1.19 to 7.71

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

8.98 (2)

8.98

7.10 to 10.9

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

7.10 L/kg

Not Available

Not Available

OPERA

10.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental

9.60e-12 (1)

-

-
Predicted

8.64e-12 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

9.60e-12 cm3/molecule*sec

Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.64e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.67 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.08e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.08e-02 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

1.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.19

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.95 (5)

3.16

1.19 to 7.71

Predicted

Source

Result

Calculation Details

QMRF

TEST

2.92

Not Available

Not Available

EPISUITE

1.19

Not Available

Not Available

EPISUITE

3.16

Not Available

Not Available

NICEATM

7.71

Not Available

Available

OPERA

4.78

OPERA Model Report

Available

Found 51 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Butanol
Butan-2-ol
78-92-2 Active CAS-RN
2-01-00-00400 Beilstein Registry Number
(.+-.)-2-Butanol
1-Methyl-1-propanol
1-Methylpropyl alcohol
2-BUTYL ALCOHOL
2-Hydroxybutane
butane-2-ol
BUTYL ALCOHOL, SECONDARY
Butylene hydrate
DL-Butan-2-ol
dl-Methylethylcarbinol
dl-sec-Butanol
Ethylmethyl carbinol
Methyl ethyl carbinol
Methylethylcarbinol
NSC 25499
Racemic-2-butanol
s-Butanol
s-Butyl alcohol
SEC BUTANOL
sec-Butanol
SEC-BUTYL ALCOHOL
Secondary butyl alcohol
BRN 0773649
Butyl alcohol, sec-
Caswell No. 119C
EINECS 201-158-5
EINECS 240-029-8
EPA Pesticide Chemical Code 001502
1-Methyl propanol
Methylethyl carbinol
Butanol secondaire
UNII-0TUL3ENK62 FDA Registry Number
Alcool butylique secondaire
Alcool butylique secondaire (French)
Butan-2-ol
Butanol secondaire
Butanol secondaire (French)
D-Sec-butanol
Ethyl methyl carbinol
L-Sec-butanol
N-Butan-2-ol
S.b.a.
Sec-C4H9OH
butanol-2
methylethylcarbinol
s-Butylalkohol
15892-23-6 Deleted CAS-RN
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Toxics Release Inventory


National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

202nd highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

5.39e-05

3.71e-03

Ages 12-19

3.97e-05

2.36e-03

Ages 20-65

3.68e-05

2.60e-03

Ages 65+

2.53e-05

1.91e-03

BMI > 30

3.08e-05

2.22e-03

BMI < 30

4.44e-05

2.56e-03

Repro. Age Females

3.87e-05

3.02e-03

Females

3.18e-05

2.33e-03

Males

3.84e-05

3.35e-03

Total

3.40e-05

2.74e-03

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