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(-)-2,3-Pinanediol
22422-34-0 | DTXSID9058733

Searched by CAS-RN: Found 1 result for '22422-34-0'.

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Intrinsic Properties

Molecular Formula: C10H18O2

Average Mass: 170.252 g/mol

Monoisotopic Mass: 170.130680 g/mol

Structural Identifiers

IUPAC Name: (1R,2R,3S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol

SMILES: CC1(C)[C@@H]2C[C@H]1[C@@](C)(O)[C@@H](O)C2

InChI String: InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1

InChIKey: MOILFCKRQFQVFS-BDNRQGISSA-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/DTXSID9058733 (accessed June 23, 2018), (-)-2,3-Pinanediol

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

-

2.04 (5)

-

1.99

-

1.58 to 2.86

-

Water Solubility

-

1.68e-02 (4)

-

1.22e-02

-

4.76e-03 to 3.80e-02

mol/L

Density

-

1.05 (2)

-

1.05

-

1.01 to 1.09

g/cm^3

Flash Point

-

108 (2)

-

108

-

95.1 to 121

°C

Melting Point

-

89.0 (4)

-

83.9

-

57.6 to 131

°C

Boiling Point

-

258 (5)

-

259

-

249 to 267

°C

Surface Tension

-

36.6 (2)

-

36.6

-

34.6 to 38.7

dyn/cm

Thermal Conductivity

-

146 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.70e-02 (4)

-

8.63e-03

-

6.83e-05 to 5.05e-02

mmHg

Viscosity

-

323 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.85 (1)

- - - - -

Henry's Law

-

4.04e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

47.5 (1)

- - - -

cm^3

Molar Volume

-

156 (1)

- - - -

cm^3

Polarizability

-

18.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.04 (5)

1.99

1.58 to 2.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.72

Not Available

Not Available

NICEATM

2.04

Not Available

Available

ACD/Labs Consensus

1.99

Not Available

Not Available

ACD/Labs

1.58

Not Available

Not Available

OPERA

2.86

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.68e-02 (4)

1.22e-02

4.76e-03 to 3.80e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.22e-02 mol/L

Not Available

Not Available

NICEATM

4.76e-03 mol/L

Not Available

Available

TEST

1.22e-02 mol/L

TEST Report

Not Available

OPERA

3.80e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.05 (2)

1.05

1.01 to 1.09

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.09 g/cm^3

Not Available

Not Available

TEST

1.01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

108 (2)

108

95.1 to 121

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

121 °C

Not Available

Not Available

TEST

95.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

89.0 (4)

83.9

57.6 to 131

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

57.6 °C

Not Available

Not Available

NICEATM

131 °C

Not Available

Available

TEST

57.9 °C

TEST Report

Not Available

OPERA

110 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

258 (5)

259

249 to 267

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

259 °C

Not Available

Not Available

NICEATM

267 °C

Not Available

Available

ACD/Labs

264 °C

Not Available

Not Available

TEST

250 °C

TEST Report

Not Available

OPERA

249 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.6 (2)

36.6

34.6 to 38.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.7 dyn/cm

Not Available

Not Available

TEST

34.6 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

146 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

146 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.70e-02 (4)

8.63e-03

6.83e-05 to 5.05e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.83e-05 mmHg

Not Available

Available

ACD/Labs

1.42e-03 mmHg

Not Available

Not Available

TEST

1.58e-02 mmHg

TEST Report

Not Available

OPERA

5.05e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

323 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

323 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.04e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.04e-07 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

47.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

156 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

156 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

164 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.53e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

41.3 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.50e-02 (1)

- - - -

days

Bioconcentration Factor

-

6.24 (3)

-

2.91

-

1.73 to 14.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

164 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

164 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.53e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

41.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.3 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.50e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.50e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

6.24 (3)

2.91

1.73 to 14.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.73

Not Available

Available

TEST

14.1

TEST Report

Not Available

OPERA

2.91

OPERA Model Report

Available

Found 15 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
(-)-2,3-Pinanediol
(1R,2R,3S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol
Bicyclo[3.1.1]heptane-2,3-diol, 2,6,6-trimethyl-, (1R,2R,3S,5R)-
22422-34-0 Active CAS-RN
(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol
(1R,2R,3S,5R)-2,3-Pinanediol
UNII-R58L0W3A75 FDA Registry Number
(-)-(1R:2R:3S:5R)-cis-Alpha-Pineneglycol
(-)-cis-Pinane-cis-2,3-diol
(1R,2R,3S,5R)-(-)-2,3-Pinanediol
alpha-Pinene glycol, cis-
2,3-Pinanediol, (1R,2R,3S,5R)-
Bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-, (1R-(1alpha,2alpha,3alpha,5alpha))-
Bicyclo(3.1.1)heptane-2,3-diol, 2,6,6-trimethyl-, (1R,2R,3S,5R)-
cis-alpha-Pinene glycol
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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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