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dl-alpha-Tocopheryl acetate
52225-20-4 | DTXSID3021356

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

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Intrinsic Properties

Molecular Formula: C31H52O3

Average Mass: 472.754 g/mol

Monoisotopic Mass: 472.391646 g/mol

Structural Identifiers

IUPAC Name: Not Found

SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(OC(C)=O)=C2C

InChI String: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-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/DTXSID3021356 (accessed May 25, 2018), dl-alpha-Tocopheryl acetate

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

-

9.77 (4)

-

9.83

-

7.37 to 12.1

-

Water Solubility

-

1.28e-07 (3)

-

1.33e-07

-

7.09e-09 to 2.44e-07

mol/L

Density

-

8.96e-01 (2)

-

8.96e-01

-

8.49e-01 to 9.42e-01

g/cm^3

Flash Point

-

228 (2)

-

228

-

221 to 236

°C

Melting Point

-

52.2 (3)

-

56.7

-

13.0 to 87.0

°C

Boiling Point

-

427 (4)

-

441

-

340 to 485

°C

Surface Tension

-

33.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

131 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

7.88e-08 (4)

-

1.17e-08

-

1.42e-09 to 2.90e-07

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

5.89e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.49 (1)

- - - - -

Molar Refractivity

-

145 (1)

- - - -

cm^3

Molar Volume

-

502 (1)

- - - -

cm^3

Polarizability

-

57.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.77 (4)

9.83

7.37 to 12.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.37

Not Available

Available

ACD/Labs Consensus

10.5

Not Available

Not Available

ACD/Labs

12.1

Not Available

Not Available

OPERA

9.15

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.28e-07 (3)

1.33e-07

7.09e-09 to 2.44e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.44e-07 mol/L

Not Available

Available

TEST

1.33e-07 mol/L

TEST Report

Not Available

OPERA

7.09e-09 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

8.96e-01 (2)

8.96e-01

8.49e-01 to 9.42e-01

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

9.42e-01 g/cm^3

Not Available

Not Available

TEST

8.49e-01 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

228 (2)

228

221 to 236

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

236 °C

Not Available

Not Available

TEST

221 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

52.2 (3)

56.7

13.0 to 87.0

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

87.0 °C

Not Available

Available

TEST

13.0 °C

TEST Report

Not Available

OPERA

56.7 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

427 (4)

441

340 to 485

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

340 °C

Not Available

Available

ACD/Labs

485 °C

Not Available

Not Available

TEST

470 °C

TEST Report

Not Available

OPERA

412 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

33.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.7 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

131 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

131 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.88e-08 (4)

1.17e-08

1.42e-09 to 2.90e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.52e-09 mmHg

Not Available

Available

ACD/Labs

1.42e-09 mmHg

Not Available

Not Available

TEST

1.89e-08 mmHg

TEST Report

Not Available

OPERA

2.90e-07 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.89e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.89e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

145 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

502 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

502 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

57.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

57.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

86700 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.47e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

13.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.50 (1)

- - - -

days

Bioconcentration Factor

-

588 (3)

-

294

-

2.73e-02 to 1470

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

86700 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

86700 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.47e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.47e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

13.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.50 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

588 (3)

294

2.73e-02 to 1470

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.73e-02

Not Available

Available

TEST

294

TEST Report

Not Available

OPERA

1470

OPERA Model Report

Available

Found 39 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
dl-alpha-Tocopheryl acetate
52225-20-4 Active CAS-RN
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, acetate, (2R)-rel-
(.+-.)-α-Tocopherol acetate
[2R*(4R*,8R*)]-(.+-.)-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yl acetate
[2R*(4R*,8R*)]-(.+-.)-3,4-Dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ylacetat
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R*(4R*,8R*)]-
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-, acetate, [2R*(4R*,8R*)]-(.+-.)-
2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, 6-acetate, (2R)-rel-
Acetate de [2R*(4R*,8R*)]-(.+-.)-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-yle
acetate de [2R*(4R*,8R*)]-(.+-.)-3,4-dihydro-2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyranne-6-yle
acetato de [2R*(4R*,8R*)]-(.+-.)-3,4-dihidro-2,5,7,8-tetrametil-2-(4,8,12-trimetiltridecil)-2H-benzopirano-6-ilo
all-rac-α-Tocopheryl acetate
Detulin
Diluvac Forte
dl Vitamin E acetate
dl-Vitamin E acetate
dl-α-Tocopherol acetate
DL-α-Tocopheryl acetate
Ephynal
Eusovit
E-Vimin
OptoVit E
Rovimix E 50Ads
Rovimix E 50AS
Rovimix E 50SD
Syntopherol acetate
TOCOPHEROL ACETATE, DL-α-
Vitagutt
all-rac-alpha-Tocopheryl acetate
EINECS 257-757-7
d,l-alpha-Tocopheryl acetate
dl-alpha-Tocopherol acetate
UNII-WR1WPI7EW8 FDA Registry Number
Rovimix E 50
133-80-2 Deleted CAS-RN
1407-18-7 Deleted CAS-RN
18920-61-1 Deleted CAS-RN
54-22-8 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

560th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.52e-06

2.93e-04

Ages 12-19

2.65e-06

2.14e-04

Ages 20-65

2.93e-06

3.07e-04

Ages 65+

2.86e-06

2.48e-04

BMI > 30

2.66e-06

2.56e-04

BMI < 30

2.79e-06

1.81e-04

Repro. Age Females

4.72e-06

3.84e-04

Females

3.44e-06

3.08e-04

Males

1.80e-06

1.46e-04

Total

2.35e-06

2.64e-04

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Executive Summary

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