Success!

Failed to copy.

2,4-Heptanedione, 6-methyl-
3002-23-1 | DTXSID5062768

Searched by CAS-RN: Found 1 result for '3002-23-1'.

Image not found
Intrinsic Properties

Molecular Formula: C8H14O2

Average Mass: 142.198 g/mol

Monoisotopic Mass: 142.099380 g/mol

Structural Identifiers

IUPAC Name: 6-Methylheptane-2,4-dione

SMILES: CC(C)CC(=O)CC(C)=O

InChI String: InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3

InChIKey: IGMOYJSFRIASIE-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID5062768 (accessed July 21, 2018), 2,4-Heptanedione, 6-methyl-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.72 (5)

-

1.75

-

1.45 to 1.98

-

Water Solubility

-

6.08e-02 (4)

-

3.51e-02

-

1.59e-02 to 1.57e-01

mol/L

Density

-

9.16e-01 (2)

-

9.16e-01

-

9.16e-01

g/cm^3

Flash Point

-

65.0 (2)

-

65.0

-

60.4 to 69.6

°C

Melting Point

-

3.42e-01 (4)

-

-0.719

-

-9.84 to 12.7

°C

Boiling Point

-

187 (5)

-

189

-

173 to 197

°C

Surface Tension

-

28.7 (2)

-

28.7

-

28.3 to 29.1

dyn/cm

Thermal Conductivity

-

142 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.33e-01 (4)

-

5.34e-01

-

3.79e-01 to 6.84e-01

mmHg

Viscosity

-

1.14 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.43 (1)

- - - - -

Henry's Law

-

1.53e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.42 (1)

- - - - -

Molar Refractivity

-

39.1 (1)

- - - -

cm^3

Molar Volume

-

155 (1)

- - - -

cm^3

Polarizability

-

15.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.72 (5)

1.75

1.45 to 1.98

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.45

Not Available

Not Available

NICEATM

1.98

Not Available

Available

ACD/Labs Consensus

1.64

Not Available

Not Available

ACD/Labs

1.75

Not Available

Not Available

OPERA

1.76

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.08e-02 (4)

3.51e-02

1.59e-02 to 1.57e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.32e-02 mol/L

Not Available

Not Available

NICEATM

1.59e-02 mol/L

Not Available

Available

OPERA

3.71e-02 mol/L

OPERA Model Report

Available

TEST

1.57e-01 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.16e-01 (2)

9.16e-01

9.16e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.16e-01 g/cm^3

Not Available

Not Available

TEST

9.16e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

65.0 (2)

65.0

60.4 to 69.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

69.6 °C

Not Available

Not Available

TEST

60.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

3.42e-01 (4)

-0.719

-9.84 to 12.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-5.02 °C

Not Available

Not Available

NICEATM

-9.84 °C

Not Available

Available

OPERA

12.7 °C

OPERA Model Report

Available

TEST

3.58 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

187 (5)

189

173 to 197

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

189 °C

Not Available

Available

ACD/Labs

197 °C

Not Available

Not Available

OPERA

173 °C

OPERA Model Report

Available

TEST

183 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

28.7 (2)

28.7

28.3 to 29.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.3 dyn/cm

Not Available

Not Available

TEST

29.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

142 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.33e-01 (4)

5.34e-01

3.79e-01 to 6.84e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.84e-01 mmHg

Not Available

Available

ACD/Labs

3.79e-01 mmHg

Not Available

Not Available

OPERA

6.60e-01 mmHg

OPERA Model Report

Available

TEST

4.08e-01 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.14 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.14 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.43 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.43

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.53e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.53e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

39.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

155 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

55.8 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.51e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.93 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.48e-02 (1)

- - - -

days

Bioconcentration Factor

-

10.8 (3)

-

7.13

-

3.54 to 21.7

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

55.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

55.8 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.51e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.51e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.93 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.48e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.48e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

10.8 (3)

7.13

3.54 to 21.7

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

21.7

Not Available

Available

OPERA

3.54

OPERA Model Report

Available

TEST

7.13

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,4-Heptanedione, 6-methyl-
6-Methylheptane-2,4-dione
3002-23-1 Active CAS-RN
EINECS 221-093-6
Isovalerylacetone
6-Methyl-2,4-heptanedione
NSC 94
UNII-O97VUG08UB FDA Registry Number
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound