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alpha-Tocopherol
10191-41-0 | DTXSID8021355

Searched by Approved Name: Found 1 result for 'dl-alpha-Tocopherol'.

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Intrinsic Properties

Molecular Formula: C29H50O2

Average Mass: 430.717 g/mol

Monoisotopic Mass: 430.381081 g/mol

Structural Identifiers

IUPAC Name: 2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol

SMILES: CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C

InChI String: InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3

InChIKey: GVJHHUAWPYXKBD-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/DTXSID8021355 (accessed July 16, 2018), alpha-Tocopherol

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

-

10.2 (5)

-

10.3

-

7.05 to 12.2

-

Water Solubility

-

8.15e-08 (4)

-

1.10e-08

-

6.91e-13 to 3.04e-07

mol/L

Density

-

8.99e-01 (2)

-

8.99e-01

-

8.67e-01 to 9.31e-01

g/cm^3

Flash Point

-

216 (2)

-

216

-

210 to 221

°C

Melting Point

2.50 (4)

89.8 (4)

2.50

66.9

2.00 to 3.00

22.8 to 203

°C

Boiling Point

210 (1)

433 (5)

-

461

210

345 to 486

°C

Surface Tension

-

34.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

128 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.33e-08 (4)

-

1.74e-08

-

4.59e-10 to 2.58e-07

mmHg

LogKoa: Octanol-Air

-

10.3 (1)

- - - - -

Henry's Law

-

5.25e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.50 (1)

- - - - -

Molar Refractivity

-

135 (1)

- - - -

cm^3

Molar Volume

-

463 (1)

- - - -

cm^3

Polarizability

-

53.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

10.2 (5)

10.3

7.05 to 12.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

12.2

Not Available

Not Available

NICEATM

7.05

Not Available

Available

ACD/Labs Consensus

10.3

Not Available

Not Available

ACD/Labs

11.9

Not Available

Not Available

OPERA

9.41

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.15e-08 (4)

1.10e-08

6.91e-13 to 3.04e-07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.91e-13 mol/L

Not Available

Not Available

NICEATM

1.43e-08 mol/L

Not Available

Available

TEST

3.04e-07 mol/L

TEST Report

Not Available

OPERA

7.70e-09 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.99e-01 (2)

8.99e-01

8.67e-01 to 9.31e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.31e-01 g/cm^3

Not Available

Not Available

TEST

8.67e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

216 (2)

216

210 to 221

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

210 °C

Not Available

Not Available

TEST

221 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

2.50 (4)

2.50

2.00 to 3.00

Predicted

89.8 (4)

66.9

22.8 to 203

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

2.00 °C

Oxford University Chemical Safety Data (No longer updated)

2.00 °C

Biosynth

3.00 °C

Alfa Aesar

3.00 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

203 °C

Not Available

Not Available

NICEATM

101 °C

Not Available

Available

TEST

22.8 °C

TEST Report

Not Available

OPERA

33.1 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

210 (1)

-

210

Predicted

433 (5)

461

345 to 486

Experimental

Source

Result

Alfa Aesar

210 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

479 °C

Not Available

Not Available

NICEATM

345 °C

Not Available

Available

ACD/Labs

486 °C

Not Available

Not Available

TEST

461 °C

TEST Report

Not Available

OPERA

394 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

34.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.7 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

128 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

128 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.33e-08 (4)

1.74e-08

4.59e-10 to 2.58e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.39e-09 mmHg

Not Available

Available

ACD/Labs

4.59e-10 mmHg

Not Available

Not Available

TEST

2.55e-08 mmHg

TEST Report

Not Available

OPERA

2.58e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.3

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.25e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.25e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

135 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

135 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

463 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

463 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

53.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

52900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.35e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

22.1 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.62e-01 (1)

- - - -

days

Bioconcentration Factor

-

649 (3)

-

239

-

2.22 to 1710

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

52900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

52900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.35e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.35e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

22.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

22.1 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.62e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.62e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

649 (3)

239

2.22 to 1710

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.22

Not Available

Available

TEST

239

TEST Report

Not Available

OPERA

1710

OPERA Model Report

Available

Found 35 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
alpha-Tocopherol
2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-
10191-41-0 Active CAS-RN
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol
(+/-)-alpha-Tocopherol
2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol
DL-α-Tocopherol
dl-alpha-Tocopherol
5-17-04-00168 Beilstein Registry Number
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-
3,4-dihidro-2,5,7,8-tetrametil-2-(4,8,12-trimetiltridecil)-2H-benzopirano-6-ol
3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol
3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyranne-6-ol
6-Chromanol, 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-
all-rac-alpha-Tocopherol
Elementol B
Elementol Basic
Elementol R
Ephanyl
Rac-α-Tocopherol
Ronotec 201
Ronotec 202
Ronotec DF 120
TOCOPHEROL, (+/-)-alpha-
Uvinul 2000AO
BRN 0094012
EINECS 233-466-0
UNII-7QWA1RIO01 FDA Registry Number
a-Tocopherol
16826-11-2 Deleted CAS-RN
181591-70-8 Deleted CAS-RN
25094-97-7 Deleted CAS-RN
364-50-1 Deleted CAS-RN
4072-33-7 Deleted 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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