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(2E)-3,6-Dimethylhepta-2,5-dien-1-yl benzoate
94-48-4 | DTXSID4052637

Searched by Approved Name: Found 1 result for '(2E)-3,6-Dimethylhepta-2,5-dien-1-yl benzoate'.

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Intrinsic Properties

Molecular Formula: C16H20O2

Average Mass: 244.334 g/mol

Monoisotopic Mass: 244.146330 g/mol

Structural Identifiers

IUPAC Name: (2E)-3,6-Dimethylhepta-2,5-dien-1-yl benzoate

SMILES: CC(C)=CC\C(C)=C\COC(=O)C1=CC=CC=C1

InChI String: InChI=1S/C16H20O2/c1-13(2)9-10-14(3)11-12-18-16(17)15-7-5-4-6-8-15/h4-9,11H,10,12H2,1-3H3/b14-11+

InChIKey: FZPCVOCXTXFFHI-SDNWHVSQSA-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/DTXSID4052637 (accessed July 22, 2018), (2E)-3,6-Dimethylhepta-2,5-dien-1-yl benzoate

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

-

5.07 (4)

-

4.98

-

4.52 to 5.80

-

Water Solubility

-

4.81e-04 (3)

-

6.05e-05

-

5.75e-06 to 1.38e-03

mol/L

Density

-

9.92e-01 (2)

-

9.92e-01

-

9.92e-01 to 9.93e-01

g/cm^3

Flash Point

-

150 (2)

-

150

-

141 to 159

°C

Melting Point

-

2.05 (3)

-

14.4

-

-26.4 to 18.1

°C

Boiling Point

-

316 (4)

-

315

-

286 to 349

°C

Surface Tension

-

33.1 (2)

-

33.1

-

31.5 to 34.6

dyn/cm

Thermal Conductivity

-

139 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.28e-03 (4)

-

1.49e-04

-

4.94e-05 to 4.78e-03

mmHg

Viscosity

-

8.22 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.41 (1)

- - - - -

Henry's Law

-

9.33e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

74.9 (1)

- - - -

cm^3

Molar Volume

-

246 (1)

- - - -

cm^3

Polarizability

-

29.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

5.07 (4)

4.98

4.52 to 5.80

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.17

Not Available

Available

ACD/Labs Consensus

4.79

Not Available

Not Available

ACD/Labs

5.80

Not Available

Not Available

OPERA

4.52

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.81e-04 (3)

6.05e-05

5.75e-06 to 1.38e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.75e-06 mol/L

Not Available

Available

TEST

6.05e-05 mol/L

TEST Report

Not Available

OPERA

1.38e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

9.92e-01 (2)

9.92e-01

9.92e-01 to 9.93e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.92e-01 g/cm^3

Not Available

Not Available

TEST

9.93e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

150 (2)

150

141 to 159

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

159 °C

Not Available

Not Available

TEST

141 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

2.05 (3)

14.4

-26.4 to 18.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-26.4 °C

Not Available

Available

TEST

14.4 °C

TEST Report

Not Available

OPERA

18.1 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

316 (4)

315

286 to 349

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

286 °C

Not Available

Available

ACD/Labs

349 °C

Not Available

Not Available

TEST

321 °C

TEST Report

Not Available

OPERA

309 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.1 (2)

33.1

31.5 to 34.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.6 dyn/cm

Not Available

Not Available

TEST

31.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

139 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

139 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.28e-03 (4)

1.49e-04

4.94e-05 to 4.78e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.78e-03 mmHg

Not Available

Available

ACD/Labs

4.94e-05 mmHg

Not Available

Not Available

TEST

6.37e-05 mmHg

TEST Report

Not Available

OPERA

2.34e-04 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

8.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

8.22 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.33e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.33e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.52

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

246 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

246 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

220 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.19e-10 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.65e-01 (1)

- - - -

days

Bioconcentration Factor

-

101000 (3)

-

272

-

33.9 to 303000

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

220 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

220 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.19e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.19e-10 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.65e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.65e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

101000 (3)

272

33.9 to 303000

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

303000

Not Available

Available

TEST

33.9

TEST Report

Not Available

OPERA

272

OPERA Model Report

Available

Found 12 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(2E)-3,6-Dimethylhepta-2,5-dien-1-yl benzoate
2,5-Heptadien-1-ol, 3,6-dimethyl-, benzoate, (2E)-
94-48-4 Active CAS-RN
3-09-00-00412 Beilstein Registry Number
Benzoic acid, geraniol ester
Benzoic acid geranyl ester
BRN 3119464
trans-3,7-Dimethyl-2,6-octadien-1-yl benzoate
EINECS 202-337-0
FEMA No. 2511
Geraniol benzoate
UNII-B4M42WH83V 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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