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Hexyl salicylate
6259-76-3 | DTXSID4038924

Searched by CAS-RN: Found 1 result for '6259-76-3'.

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Intrinsic Properties

Molecular Formula: C13H18O3

Average Mass: 222.284 g/mol

Monoisotopic Mass: 222.125594 g/mol

Structural Identifiers

IUPAC Name: 2-(Hexyloxy)benzoic acid

SMILES: CCCCCCOC1=C(C=CC=C1)C(O)=O

InChI String: InChI=1S/C13H18O3/c1-2-3-4-7-10-16-12-9-6-5-8-11(12)13(14)15/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15)

InChIKey: BVLVGYXYGXOSOG-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/DTXSID4038924 (accessed July 19, 2018), Hexyl salicylate

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

-

4.02 (5)

-

4.07

-

3.80 to 4.18

-

Water Solubility

-

2.15e-04 (4)

-

1.31e-04

-

5.05e-05 to 5.48e-04

mol/L

Density

-

1.09 (2)

-

1.09

-

1.07 to 1.12

g/cm^3

Flash Point

-

146 (2)

-

146

-

128 to 164

°C

Melting Point

-

97.1 (4)

-

105

-

63.8 to 115

°C

Boiling Point

-

327 (5)

-

334

-

298 to 351

°C

Surface Tension

-

40.2 (1)

- - - -

dyn/cm

Vapor Pressure

-

8.42e-06 (4)

-

6.48e-06

-

2.21e-06 to 1.85e-05

mmHg

LogKoa: Octanol-Air

-

8.56 (1)

- - - - -

Henry's Law

-

9.67e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

63.0 (1)

- - - -

cm^3

Molar Volume

-

208 (1)

- - - -

cm^3

Polarizability

-

25.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.02 (5)

4.07

3.80 to 4.18

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.07

Not Available

Not Available

NICEATM

4.18

Not Available

Available

ACD/Labs Consensus

3.88

Not Available

Not Available

ACD/Labs

4.15

Not Available

Not Available

OPERA

3.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.15e-04 (4)

1.31e-04

5.05e-05 to 5.48e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.05e-05 mol/L

Not Available

Not Available

NICEATM

1.21e-04 mol/L

Not Available

Available

TEST

5.48e-04 mol/L

TEST Report

Not Available

OPERA

1.40e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.09 (2)

1.09

1.07 to 1.12

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.07 g/cm^3

Not Available

Not Available

TEST

1.12 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

146 (2)

146

128 to 164

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

128 °C

Not Available

Not Available

TEST

164 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

97.1 (4)

105

63.8 to 115

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

115 °C

Not Available

Not Available

NICEATM

63.8 °C

Not Available

Available

TEST

107 °C

TEST Report

Not Available

OPERA

103 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

327 (5)

334

298 to 351

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

351 °C

Not Available

Not Available

NICEATM

304 °C

Not Available

Available

ACD/Labs

349 °C

Not Available

Not Available

TEST

334 °C

TEST Report

Not Available

OPERA

298 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.2 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.42e-06 (4)

6.48e-06

2.21e-06 to 1.85e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.21e-06 mmHg

Not Available

Available

ACD/Labs

1.85e-05 mmHg

Not Available

Not Available

TEST

9.77e-06 mmHg

TEST Report

Not Available

OPERA

3.18e-06 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.56

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.67e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.67e-09 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

63.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

208 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

208 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

25.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

25.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

203 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.36e-01 (1)

- - - -

days

Bioconcentration Factor

-

111 (3)

-

16.4

-

3.01 to 314

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

203 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

203 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 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

2.36e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.36e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

111 (3)

16.4

3.01 to 314

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

314

Not Available

Available

TEST

16.4

TEST Report

Not Available

OPERA

3.01

OPERA Model Report

Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Hexyl salicylate
2-(Hexyloxy)benzoic acid
Benzoic acid, 2-(hexyloxy)-
6259-76-3 Active CAS-RN
n-Hexylsalicylic acid
EINECS 228-408-6
Hexyl 2-hydroxybenzoate
n-Hexyl salicylate
1-Hexyl salicylate
UNII-8F78EY72YL FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

175th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

4.53e-05

2.96e-03

Ages 12-19

3.49e-05

2.15e-03

Ages 20-65

4.03e-05

3.06e-03

Ages 65+

2.94e-05

2.19e-03

BMI > 30

3.08e-05

2.19e-03

BMI < 30

3.90e-05

2.16e-03

Repro. Age Females

6.05e-05

4.77e-03

Females

5.45e-05

3.17e-03

Males

3.00e-05

1.52e-03

Total

3.84e-05

1.61e-03

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Executive Summary

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