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Home> Hot Product Listed A   > Aspartame
22839-47-0 structure

Aspartame

Iupac Name:(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CAS No.:22839-47-0
EINECS(EC#): 245-261-3
Molecular Weight:294.307
Molecular Formula:C14H18N2O5 (isomer)
Names and Identifiers
Synonyms

Inchi
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
InChkey
IAOZJIPTCAWIRG-QWRGUYRKSA-N
Canonical Smiles
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(=O)O)N
Isomers Smiles
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N
Properties
Appearance
White powder or tablets
Density
1.28
Melting Point
248-250℃
Boiling Point
535.8 °C at 760 mmHg
Vapour
2.6E-12mmHg at 25°C
Refractive Index
14.5 ° (C=4, 15mol/L Formic Acid)
Flash Point
277.8 °C
Alpha
15.5 o (C=4, 15N FORMIC ACID)
Solubility
18.2 g/L
Color/Form
Colorless needles from water
Off-white crystalline powder
Other physical and chemical properties
Withheld
Stability
Stable. Incompatible with strong oxidizing agents.
Storage temp
2-8°C
Spectral properties
Specific optical rotation: -2.3 deg @ 22 deg C/D (1 N HCl)
Safety and Handling
Safety Statements
S24/25
Safety

Human systemic effects by ingestion: allergic dermatitis. Experimental reproductive effects. When heated to decomposition it emits toxic fumes of NOx.
Safety Statements?of Aspartame (CAS NO.22839-47-0): 22-24/25?
S22: Do not breathe dust.?
S24/25: Avoid contact with skin and eyes.
WGK Germany: 2

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 5gm/kg (5000mg/kg) ? Toksikologicheskii Vestnik. Vol. (3), Pg. 37, 1996.
mouse LD50 oral > 10gm/kg (10000mg/kg) ? Toksikologicheskii Vestnik. Vol. (3), Pg. 37, 1996.
rat LD50 intraperitoneal > 5gm/kg (5000mg/kg) ? Toksikologicheskii Vestnik. Vol. (3), Pg. 37, 1996.
rat LD50 oral > 10gm/kg (10000mg/kg) ? Toksikologicheskii Vestnik. Vol. (3), Pg. 37, 1996.
women TDLo oral 3710ug/kg (3.71mg/kg) SKIN AND APPENDAGES (SKIN): "DERMATITIS, ALLERGIC: AFTER SYSTEMIC EXPOSURE" Annals of Internal Medicine. Vol. 104, Pg. 207, 1986.

Formulations/Preparations
As a table-top sweetener ... /aspartame/ is spray-dried with partially hydrolyzed corn starch.
Exposure Standards and Regulations
Aspartame is a food additive permitted for direct addition to food for human consumption, as long as 1) the quantity of the substance added to food does not exceed the amount reasonably required to accomplish its intended physical, nutritive, or other technical effect in food, and 2) any substance intended for use in or on food is of appropriate food grade and is prepared and handled as a food ingredient.
Specification

The artificial sweetener Aspartame (CAS NO.22839-47-0) has been the subject of controversy since its initial approval by the U.S. Food and Drug Administration (FDA) in 1974. Concerns have been raised about the quality of the research supporting its safety and the long-term effects that increased consumption could have on the public.

Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 22839-47-0 EC: 245-261-3 Aspartame ·ECHA C&L Inventory for CAS: CAS: 22839-47-0 EC: 245-261-3 Aspartame
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Precursor and Product
Computational chemical data
  • Molecular Weight:294.307g/mol
  • Molecular Formula:C14H18N2O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:_2.7
  • Exact Mass:294.122
  • Monoisotopic Mass:294.122
  • Complexity:380
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:119A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADCjBmAYyCILABgCI AiHSGAACAAAgAAAIiIGIAIgKYDqAkTGVYAAmlgCYiAe/yKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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