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Ascorbyl palmitate
137-66-6 | DTXSID3041611

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID3041611'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C22H38O7

Average Mass: 414.539 g/mol

Monoisotopic Mass: 414.261754 g/mol

Structural Identifiers

IUPAC Name: (2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl hexadecanoate (non-preferred name)

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O

InChI String: InChI=1S/C22H38O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)28-16-17(23)21-19(25)20(26)22(27)29-21/h17,21,23,25-26H,2-16H2,1H3/t17-,21+/m0/s1

InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-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/DTXSID3041611 (accessed July 21, 2018), Ascorbyl palmitate

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

-

4.57 (5)

-

4.45

-

2.74 to 6.07

-

Water Solubility

-

1.26e-04 (4)

-

5.02e-05

-

2.16e-06 to 4.01e-04

mol/L

Density

-

1.16 (2)

-

1.16

-

1.15 to 1.16

g/cm^3

Flash Point

-

207 (2)

-

207

-

164 to 249

°C

Melting Point

115 (4)

141 (4)

114

107

114 to 117

101 to 250

°C

Boiling Point

-

469 (5)

-

504

-

347 to 591

°C

Surface Tension

-

50.5 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.64e-10 (4)

-

1.32e-11

-

1.17e-12 to 1.83e-09

mmHg

Viscosity

-

69.2 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.36 (1)

- - - - -

Henry's Law

-

1.78e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.52 (1)

- - - - -

Molar Refractivity

-

110 (1)

- - - -

cm^3

Molar Volume

-

360 (1)

- - - -

cm^3

Polarizability

-

43.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.57 (5)

4.45

2.74 to 6.07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.03

Not Available

Not Available

NICEATM

2.74

Not Available

Available

ACD/Labs Consensus

5.54

Not Available

Not Available

ACD/Labs

6.07

Not Available

Not Available

OPERA

4.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.26e-04 (4)

5.02e-05

2.16e-06 to 4.01e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.16e-06 mol/L

Not Available

Not Available

NICEATM

2.19e-06 mol/L

Not Available

Available

OPERA

4.01e-04 mol/L

OPERA Model Report

Available

TEST

9.82e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.16 (2)

1.16

1.15 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.15 g/cm^3

Not Available

Not Available

TEST

1.16 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

207 (2)

207

164 to 249

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

164 °C

Not Available

Not Available

TEST

249 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

115 (4)

114

114 to 117

Predicted

141 (4)

107

101 to 250

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

114 °C

TCI

114 °C

Alfa Aesar

114 °C

PhysPropNCCT

117 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

250 °C

Not Available

Not Available

NICEATM

101 °C

Not Available

Available

OPERA

113 °C

OPERA Model Report

Available

TEST

101 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

469 (5)

504

347 to 591

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

591 °C

Not Available

Not Available

NICEATM

347 °C

Not Available

Available

ACD/Labs

513 °C

Not Available

Not Available

OPERA

390 °C

OPERA Model Report

Available

TEST

504 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

50.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.5 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.64e-10 (4)

1.32e-11

1.17e-12 to 1.83e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.33e-12 mmHg

Not Available

Available

ACD/Labs

1.17e-12 mmHg

Not Available

Not Available

OPERA

1.83e-09 mmHg

OPERA Model Report

Available

TEST

1.80e-11 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

69.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

69.2 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.36 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.36

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.78e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-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

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

360 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

360 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

43.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

13900 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.19e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.81e-01 (1)

- - - -

days

Bioconcentration Factor

-

416 (2)

-

416

-

38.4 to 794

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

13900 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13900 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.19e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.19e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.81e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.81e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

416 (2)

416

38.4 to 794

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

794

Not Available

Available

OPERA

38.4

OPERA Model Report

Available

Found 49 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ascorbyl palmitate
(2S)-2-[(2R)-3,4-Dihydroxy-5-oxo-2,5-dihydrofuran-2-yl]-2-hydroxyethyl hexadecanoate (non-preferred name)
137-66-6 Active CAS-RN
6-O-Palmitoylascorbic acid
L-Ascorbic acid, 6-hexadecanoate
5-18-05-00031 Beilstein Registry Number
6-Hexadecanoyl-L-ascorbic acid
6-Monopalmitoyl-L-ascorbate
6-O-Palmitoylascorbinsaure
6-O-Palmitoyl-L-ascorbic acid
6-Palmitate-L-ascorbic acid
6-Palmitoylascorbic acid
Acide 6-O-palmitoylascorbique
acido 6-0-palmitoilascorbico
ASCORBIC ACID (L), 6-HEXADECANOATE
Ascorbic acid 6-palmitate
Ascorbic acid palmitate
Ascorbic palmitate
Ascorboyl palmitate
Ascorbyl 6-palmitate
Ascorbyl monopalmitate
Ascorbylpalmitic acid
Cetyl ascorbate
L-Ascorbic acid 6-hexadecanoate
L-Ascorbic acid, 6-palmitate
L-Ascorbyl 6-palmitate
L-Ascorbyl monopalmitate
L-Ascorbyl palmitate
NSC 402451
Ondascora
PALMITATE, ASCORBYL
Palmitic acid, 6-ester with ascorbic acid
Palmitoyl L-ascorbic acid
Quicifal
L-Ascorbic acid 6-palmitate
Ascorbyl 6-hexadecanoate, L-
1-Ascorbyl palmitate
Ascorbyl palmitic acid
BRN 0096552
EINECS 205-305-4
Palmitic acid, ester with ascorbic acid
6-O-Palmitoyl ascorbate
6-Palmitoyl-L-ascorbic acid
UNII-QN83US2B0N FDA Registry Number
1184913-60-7 Deleted CAS-RN
120398-58-5 Deleted CAS-RN
162872-43-7 Deleted CAS-RN
57233-83-7 Deleted CAS-RN
924964-24-9 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

1484th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.55e-07

4.58e-05

Ages 12-19

5.14e-07

3.32e-05

Ages 20-65

4.82e-07

7.88e-05

Ages 65+

3.06e-07

4.86e-05

BMI > 30

3.12e-07

4.38e-05

BMI < 30

3.67e-07

4.28e-05

Repro. Age Females

5.89e-07

8.70e-05

Females

5.43e-07

7.57e-05

Males

2.22e-07

2.96e-05

Total

3.87e-07

4.29e-05

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