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Dihydrogladiolic acid
10088-78-5 | DTXSID10143558

Searched by InChIKey Skeleton: Found 1 result for 'KINUBXBOAZOHHO'.

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Intrinsic Properties

Molecular Formula: C11H12O5

Average Mass: 224.212 g/mol

Monoisotopic Mass: 224.068473 g/mol

Structural Identifiers

IUPAC Name: 2-Formyl-3-(hydroxymethyl)-6-methoxy-5-methylbenzoic acid

SMILES: COC1=C(C(O)=O)C(C=O)=C(CO)C=C1C

InChI String: InChI=1S/C11H12O5/c1-6-3-7(4-12)8(5-13)9(11(14)15)10(6)16-2/h3,5,12H,4H2,1-2H3,(H,14,15)

InChIKey: KINUBXBOAZOHHO-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/DTXSID10143558 (accessed July 19, 2018), Dihydrogladiolic acid

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

-

7.30e-01 (5)

-

0.54

-

-0.267 to 1.91

-

Water Solubility

-

1.08e-01 (4)

-

5.38e-02

-

6.25e-03 to 3.17e-01

mol/L

Density

-

1.32 (2)

-

1.32

-

1.30 to 1.34

g/cm^3

Flash Point

-

179 (2)

-

179

-

175 to 183

°C

Melting Point

-

146 (4)

-

143

-

140 to 157

°C

Boiling Point

-

370 (5)

-

376

-

293 to 439

°C

Surface Tension

-

57.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.96e-07 (4)

-

2.58e-08

-

3.43e-09 to 1.13e-06

mmHg

LogKoa: Octanol-Air

-

8.17 (1)

- - - - -

Henry's Law

-

1.74e-10 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

57.9 (1)

- - - -

cm^3

Molar Volume

-

168 (1)

- - - -

cm^3

Polarizability

-

23.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

7.30e-01 (5)

0.54

-0.267 to 1.91

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.2

Not Available

Not Available

NICEATM

1.27

Not Available

Available

ACD/Labs Consensus

0.54

Not Available

Not Available

ACD/Labs

-0.267

Not Available

Not Available

OPERA

1.91

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.08e-01 (4)

5.38e-02

6.25e-03 to 3.17e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.17e-01 mol/L

Not Available

Not Available

NICEATM

9.92e-02 mol/L

Not Available

Available

TEST

8.45e-03 mol/L

TEST Report

Not Available

OPERA

6.25e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.30 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.34 g/cm^3

Not Available

Not Available

TEST

1.30 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

179 (2)

179

175 to 183

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

175 °C

Not Available

Not Available

TEST

183 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

146 (4)

143

140 to 157

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

157 °C

Not Available

Not Available

NICEATM

140 °C

Not Available

Available

TEST

141 °C

TEST Report

Not Available

OPERA

146 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

370 (5)

376

293 to 439

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

400 °C

Not Available

Not Available

NICEATM

340 °C

Not Available

Available

ACD/Labs

439 °C

Not Available

Not Available

TEST

376 °C

TEST Report

Not Available

OPERA

293 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

57.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.96e-07 (4)

2.58e-08

3.43e-09 to 1.13e-06

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.47e-08 mmHg

Not Available

Available

ACD/Labs

1.69e-08 mmHg

Not Available

Not Available

TEST

1.13e-06 mmHg

TEST Report

Not Available

OPERA

3.43e-09 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.17 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.17

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.74e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.74e-10 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

57.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

168 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

168 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

84.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.06e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.45e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.10 (2)

-

2.10

-

7.22e-01 to 3.48

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

84.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

84.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.06e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.06e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.45e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.45e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.10 (2)

2.10

7.22e-01 to 3.48

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.22e-01

Not Available

Available

OPERA

3.48

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Dihydrogladiolic acid
2-Formyl-3-(hydroxymethyl)-6-methoxy-5-methylbenzoic acid
Benzoic acid, 2-formyl-3-(hydroxymethyl)-6-methoxy-5-methyl-
10088-78-5 Active CAS-RN
2-Formyl-3-(hydroxymethyl)-6-methoxy-5-methylbenzoic acid
Gladiolic acid, dihydro-
Phthalaldehydic acid, 3-(hydroxymethyl)-6-methoxy-5-methyl-
UNII-07D12STE5R 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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