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d-Glucal
13265-84-4 | DTXSID60157685

Searched by CAS-RN: Found 1 result for '13265-84-4'.

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Intrinsic Properties

Molecular Formula: C6H10O4

Average Mass: 146.142 g/mol

Monoisotopic Mass: 146.057909 g/mol

Structural Identifiers

IUPAC Name: 1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol

SMILES: OC[C@H]1OC=C[C@@H](O)[C@@H]1O

InChI String: InChI=1S/C6H10O4/c7-3-5-6(9)4(8)1-2-10-5/h1-2,4-9H,3H2/t4-,5-,6+/m1/s1

InChIKey: YVECGMZCTULTIS-PBXRRBTRSA-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/DTXSID60157685 (accessed July 21, 2018), d-Glucal

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

-1.53 (5)

-

-1.46

-

-1.80 to -1.44

-

Water Solubility

-

8.19e-01 (3)

-

4.23e-01

-

2.55e-01 to 1.78

mol/L

Density

-

1.43 (2)

-

1.43

-

1.41 to 1.45

g/cm^3

Flash Point

-

171 (2)

-

171

-

151 to 192

°C

Melting Point

60.5 (2)

114 (4)

60.5

120

59.0 to 62.0

78.8 to 137

°C

Boiling Point

-

302 (5)

-

305

-

266 to 325

°C

Surface Tension

-

50.4 (2)

-

50.4

-

38.3 to 62.6

dyn/cm

Thermal Conductivity

-

196 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.10e-05 (4)

-

1.28e-05

-

6.67e-07 to 1.77e-05

mmHg

Viscosity

-

115 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.26 (1)

- - - - -

Henry's Law

-

2.40e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

33.7 (1)

- - - -

cm^3

Molar Volume

-

103 (1)

- - - -

cm^3

Polarizability

-

13.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-1.53 (5)

-1.46

-1.80 to -1.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-1.44

Not Available

Not Available

NICEATM

-1.53

Not Available

Available

ACD/Labs Consensus

-1.46

Not Available

Not Available

ACD/Labs

-1.80

Not Available

Not Available

OPERA

-1.44

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.19e-01 (3)

4.23e-01

2.55e-01 to 1.78

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.55e-01 mol/L

Not Available

Available

OPERA

4.23e-01 mol/L

OPERA Model Report

Available

TEST

1.78 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.43 (2)

1.43

1.41 to 1.45

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.41 g/cm^3

Not Available

Not Available

TEST

1.45 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

171 (2)

171

151 to 192

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

151 °C

Not Available

Not Available

TEST

192 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

60.5 (2)

60.5

59.0 to 62.0

Predicted

114 (4)

120

78.8 to 137

Experimental

Source

Result

TCI

62.0 °C

Alfa Aesar

59.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

78.8 °C

Not Available

Not Available

NICEATM

137 °C

Not Available

Available

OPERA

121 °C

OPERA Model Report

Available

TEST

119 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

302 (5)

305

266 to 325

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

305 °C

Not Available

Not Available

NICEATM

266 °C

Not Available

Available

ACD/Labs

325 °C

Not Available

Not Available

OPERA

304 °C

OPERA Model Report

Available

TEST

311 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.4 (2)

50.4

38.3 to 62.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

62.6 dyn/cm

Not Available

Not Available

TEST

38.3 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

196 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

196 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.10e-05 (4)

1.28e-05

6.67e-07 to 1.77e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62e-05 mmHg

Not Available

Available

ACD/Labs

1.77e-05 mmHg

Not Available

Not Available

OPERA

9.39e-06 mmHg

OPERA Model Report

Available

TEST

6.67e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

115 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

115 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.26 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.26

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.40e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.40e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

33.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

13.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

13.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

29.9 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.46e-01 (1)

- - - -

days

Bioconcentration Factor

-

6.87e-01 (3)

-

7.71e-01

-

1.43e-01 to 1.15

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

29.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

29.9 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.32e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.32e-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

1.46e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.46e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.87e-01 (3)

7.71e-01

1.43e-01 to 1.15

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.43e-01

Not Available

Available

TEST

7.71e-01

TEST Report

Not Available

OPERA

1.15

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
d-Glucal
1,5-Anhydro-2-deoxy-D-arabino-hex-1-enitol
D-arabino-Hex-1-enitol, 1,5-anhydro-2-deoxy-
13265-84-4 Active CAS-RN
EINECS 236-259-3
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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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