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(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
73611-02-6 | DTXSID10448691

Searched by Approved Name: Found 1 result for 'SCHEMBL9862937'.

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Intrinsic Properties

Molecular Formula: C7H10O3

Average Mass: 142.154 g/mol

Monoisotopic Mass: 142.062994 g/mol

Structural Identifiers

IUPAC Name: (1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

SMILES: CC1(C)[C@@H]2[C@H]1C(=O)O[C@H]2O

InChI String: InChI=1S/C7H10O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-5,8H,1-2H3/t3-,4+,5-/m1/s1

InChIKey: QHAPONCMFJQXEN-MROZADKFSA-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/DTXSID10448691 (accessed July 16, 2018), (1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

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

-

-0.455 (4)

-

-0.450

-

-1.25 to 3.24e-01

-

Water Solubility

-

5.35e-01 (3)

-

1.44e-01

-

1.18e-01 to 1.34

mol/L

Density

-

1.19 (2)

-

1.19

-

1.09 to 1.29

g/cm^3

Flash Point

-

116 (2)

-

116

-

95.4 to 136

°C

Melting Point

-

130 (3)

-

128

-

88.5 to 173

°C

Boiling Point

-

258 (4)

-

250

-

239 to 293

°C

Surface Tension

-

43.7 (1)

- - - -

dyn/cm

Vapor Pressure

-

7.90e-02 (4)

-

5.25e-02

-

1.20e-05 to 2.11e-01

mmHg

Viscosity

-

1.56 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.75 (1)

- - - - -

Henry's Law

-

2.31e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

33.8 (1)

- - - -

cm^3

Molar Volume

-

110 (1)

- - - -

cm^3

Polarizability

-

13.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

-0.455 (4)

-0.450

-1.25 to 3.24e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

-0.399

Not Available

Available

ACD/Labs Consensus

-0.501

Not Available

Not Available

ACD/Labs

-1.25

Not Available

Not Available

OPERA

3.24e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.35e-01 (3)

1.44e-01

1.18e-01 to 1.34

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.18e-01 mol/L

Not Available

Available

TEST

1.44e-01 mol/L

TEST Report

Not Available

OPERA

1.34 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.19 (2)

1.19

1.09 to 1.29

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.29 g/cm^3

Not Available

Not Available

TEST

1.09 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

116 (2)

116

95.4 to 136

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

136 °C

Not Available

Not Available

TEST

95.4 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

130 (3)

128

88.5 to 173

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

173 °C

Not Available

Available

TEST

88.5 °C

TEST Report

Not Available

OPERA

128 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

258 (4)

250

239 to 293

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

245 °C

Not Available

Available

ACD/Labs

293 °C

Not Available

Not Available

TEST

239 °C

TEST Report

Not Available

OPERA

255 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.7 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.90e-02 (4)

5.25e-02

1.20e-05 to 2.11e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.20e-05 mmHg

Not Available

Available

ACD/Labs

1.93e-04 mmHg

Not Available

Not Available

TEST

1.05e-01 mmHg

TEST Report

Not Available

OPERA

2.11e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.56 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.75

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.31e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.31e-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

33.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 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.

-

33.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.33e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.28e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.62 (2)

-

9.62

-

2.68 to 16.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

33.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

33.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.33e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.28e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.28e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.62 (2)

9.62

2.68 to 16.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

16.6

Not Available

Available

OPERA

2.68

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(1R,4R,5S)-4-Hydroxy-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
3-Oxabicyclo[3.1.0]hexan-2-one, 4-hydroxy-6,6-dimethyl-, (1R,4R,5S)-
73611-02-6 Active CAS-RN
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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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