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Aspartame
22839-47-0 | DTXSID0020107

Searched by DSSTox_Substance_Id: Found 1 result for 'DTXSID0020107'.

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Intrinsic Properties

Molecular Formula: C14H18N2O5

Average Mass: 294.307 g/mol

Monoisotopic Mass: 294.121572 g/mol

Structural Identifiers

IUPAC Name: Methyl L-alpha-aspartyl-L-phenylalaninate

SMILES: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

InChI String: InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

InChIKey: IAOZJIPTCAWIRG-QWRGUYRKSA-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/DTXSID0020107 (accessed May 25, 2018), Aspartame

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

-

9.04e-02 (5)

-

0.07

-

-1.32 to 1.11

-

Water Solubility

-

8.63e-03 (4)

-

7.60e-03

-

1.92e-03 to 1.74e-02

mol/L

Density

-

1.31 (2)

-

1.31

-

1.28 to 1.35

g/cm^3

Flash Point

-

287 (2)

-

287

-

278 to 297

°C

Melting Point

248 (3)

242 (4)

249

232

247 to 249

195 to 310

°C

Boiling Point

-

408 (5)

-

386

-

284 to 536

°C

Surface Tension

-

55.1 (1)

- - - -

dyn/cm

Thermal Conductivity

-

186 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.87e-09 (4)

-

1.03e-09

-

2.60e-12 to 1.74e-08

mmHg

Viscosity

-

117 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.25 (1)

- - - - -

Henry's Law

-

6.16e-11 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

74.0 (1)

- - - -

cm^3

Molar Volume

-

230 (1)

- - - -

cm^3

Polarizability

-

29.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.04e-02 (5)

0.07

-1.32 to 1.11

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.07

Not Available

Not Available

NICEATM

-1.32

Not Available

Available

ACD/Labs Consensus

9.28e-01

Not Available

Not Available

ACD/Labs

1.11

Not Available

Not Available

OPERA

-0.335

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.63e-03 (4)

7.60e-03

1.92e-03 to 1.74e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.92e-03 mol/L

Not Available

Not Available

NICEATM

2.54e-03 mol/L

Not Available

Available

TEST

1.74e-02 mol/L

TEST Report

Not Available

OPERA

1.27e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.28 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.28 g/cm^3

Not Available

Not Available

TEST

1.35 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

287 (2)

287

278 to 297

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

278 °C

Not Available

Not Available

TEST

297 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

248 (3)

249

247 to 249

Predicted

242 (4)

232

195 to 310

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

249 °C

Oxford University Chemical Safety Data (No longer updated)

249 °C

PhysPropNCCT

247 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

310 °C

Not Available

Not Available

NICEATM

229 °C

Not Available

Available

TEST

195 °C

TEST Report

Not Available

OPERA

235 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

408 (5)

386

284 to 536

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

523 °C

Not Available

Not Available

NICEATM

312 °C

Not Available

Available

ACD/Labs

536 °C

Not Available

Not Available

TEST

386 °C

TEST Report

Not Available

OPERA

284 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

55.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.1 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

186 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

186 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.87e-09 (4)

1.03e-09

2.60e-12 to 1.74e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.89e-10 mmHg

Not Available

Available

ACD/Labs

2.60e-12 mmHg

Not Available

Not Available

TEST

1.74e-08 mmHg

TEST Report

Not Available

OPERA

1.37e-09 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

117 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

117 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.25

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.16e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.16e-11 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

74.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

230 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

29.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

29.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

166 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.69e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.53 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.11e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.77 (3)

-

5.35e-01

-

2.26e-01 to 4.55

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

166 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

166 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.69e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.53 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.11e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.77 (3)

5.35e-01

2.26e-01 to 4.55

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.35e-01

Not Available

Available

TEST

2.26e-01

TEST Report

Not Available

OPERA

4.55

OPERA Model Report

Available

Found 49 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aspartame
Methyl L-alpha-aspartyl-L-phenylalaninate
L-Phenylalanine, L-alpha-aspartyl-, methyl ester
22839-47-0 Active CAS-RN
L-Phenylalanine, L-α-aspartyl-, 2-methyl ester
aspartam
aspartamo
Aspartylphenylalanine methyl ester
Canderel
Dipeptide sweetener
L-Aspartame
L-Aspartyl-L-3-phenylalanine methyl ester
L-Aspartyl-L-phenylalanine methyl ester
L-Aspartyl-L-phenylalanyl methyl ester
L-Phenylalanine, N-L-α-aspartyl-, 1-methyl ester
L-α-Aspartyl-L-phenylalanine methyl ester
Methyl aspartylphenylalanate
NutraSweet
Pal Sweet
Palsweet Diet
PHENYLALANINE (L), N-L-α-ASPARTYL-O-METHYL-
Succinamic acid, 3-amino-N-(α-carboxyphenethyl)-, N-methyl ester, stereoisomer
α-Aspartame
α-L-Aspartyl-L-phenylalanine methyl ester
α-Sweet
3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester, stereoisomer
3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid
Aspartame, L,L-alpha-
N-L-alpha-Aspartyl-L-phenylalanine 1-methyl ester
EINECS 245-261-3
Methyl L-alpha-aspartyl-L-phenylalanate
Methyl N-L-alpha-aspartyl-L-phenylalaninate
Methyl L-aspartyl-L-phenylalanine
1-Methyl N-L-alpha-aspartyl-L-phenylalanine
Tri-sweet
Aspartamum
UNII-Z0H242BBR1 FDA Registry Number
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid
1-methyl N-L-alpha-aspartyl-L-phenylalanate
3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester
3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid
Asp-phe-ome
E 951
L-Aspartyl-L-phenylalanine methyl ester
Sweet dipeptide
L-Phenylalanine, L-.alpha.-aspartyl-, 2-methyl ester
172964-81-7 Deleted CAS-RN
53906-69-7 Deleted CAS-RN
7421-84-3 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7131st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.65e-08

5.46e-06

Ages 12-19

3.59e-08

6.17e-06

Ages 20-65

3.12e-08

3.57e-06

Ages 65+

2.95e-08

4.57e-06

BMI > 30

2.99e-08

3.24e-06

BMI < 30

4.56e-08

4.07e-06

Repro. Age Females

4.32e-08

5.67e-06

Females

3.98e-08

4.60e-06

Males

2.19e-08

2.36e-06

Total

3.36e-08

4.04e-06

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