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DL-Aspartic acid structure
DL-Aspartic acid structure

DL-Aspartic acid

Iupac Name:2-aminobutanedioic acid
CAS No.:617-45-8
Molecular Weight:133.103
Introduction: Food additive. View more+
1. Names and Identifiers
1.1 Name
DL-Aspartic acid
1.2 Synonyms

2-Aminosuccinic acid Aminosuccinic acid ASP Asparaginic acid Aspartic acid D,L-ASP D-ASPARAGINIC ACID DL-2-AMINOBUTANEDIOIC ACID DL-AMINOSUCCINIC ACID DL-Asparagic acid DL-ASPARAGINIC ACID EINECS 217-234-6 H-D-ASP-OH H-DL-ASP-OH MFCD00063081 α-Aminosuccinic acid

1.3 CAS No.
617-45-8
1.4 CID
424
1.5 EINECS(EC#)
210-513-3
1.6 Molecular Formula
C4H7NO4 (isomer)
1.7 Inchi
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
1.8 InChkey
CKLJMWTZIZZHCS-UHFFFAOYSA-N
1.9 Canonical Smiles
C(C(C(=O)O)N)C(=O)O
1.10 Isomers Smiles
C(C(C(=O)O)N)C(=O)O
2. Properties
3.1 Density
1.514
3.1 Melting point
300℃
3.1 Boiling point
264.1 °C at 760 mmHg
3.1 Refractive index
1.4540 (estimate)
3.1 Flash Point
264.1 °C at 760 mmHg
3.1 Precise Quality
133.03800
3.1 PSA
100.62000
3.1 logP
-0.42670
3.1 Solubility
SOLUBLE
3.2 Appearance
white powder
3.3 Chemical Properties
White crystalline powder
3.4 Color/Form
White, crystalline solid
Orthorhombic bisphenoidal leaflets or rods
3.5 Odor
acid taste
3.6 pKa
2.28±0.23(Predicted)
3.7 Water Solubility
SOLUBLE | SOLUBLE
3.8 Spectral Properties
Specific optical rotation: +25.0 deg (c= 1.97 g in 100 ml 6 N hydrochloric acid) at 20 deg C/D
SPECIFIC OPTICAL ROTATION (WATER): +4.36 DEG @ 20 DEG C/D
IR: 18085 (Sadtler Research Laboratories IR Grating Collection)
MASS: 30615 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
UV: 1-30 (Phillip et al., Organic Electronic Spectral Data, John Wiley & Sons, NY)
3.9 Stability
Stable under normal temperatures and pressures.
3.10 StorageTemp
Keep in dark place,Inert atmosphere,Room temperature
3. Use and Manufacturing
4.1 Definition
ChEBI: An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent
4.2 Purification Methods
Likely impurities are glutamic acid, cystine and asparagine. Crystallise the acid from water by adding 4 volumes of EtOH and dry it at 110o. [Greenstein & Winitz The Chemistry of the Amino Acids J. Wiley, Vol 3 p 1856 1961, Beilstein 4 IV 2998, 3000.] DL-Aspartic acid Preparation Products And Raw materials Preparation Products
4.3 Safety Profile
Very low toxicity byintraperitoneal route. When heated to decompositionemits toxic fumes of NOx.
4.4 Storage
Ambient temperatures.
4.5 Usage
Food additive.
4. Safety and Handling
5.1 Hazard Codes
Xn
5.1 Risk Statements
R20/21/22
5.1 Safety Statements
S22;S24/25
5.1 Exposure Standards and Regulations
L-Aspartic acid 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.
5.2 Octanol/Water Partition Coefficient
log Kow = -3.89
5.3 DisposalMethods
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.
5.4 RIDADR
25kgs
5.4 Formulations/Preparations
(VET) COMMERCIALLY AVAILABLE AS MIXT OF POTASSIUM & MAGNESIUM ASPARTATES= SPARTASE. /ASPARTIC ACID/
AVAILABLE COMMERCIALLY AS D(-)-, L(+)-, & DL-ASPARTIC ACID. /ASPARTIC ACID/
150 G ASPARTIC ACID WAS POLYMERIZED IN PRESENCE OF H3PO4 TO GIVE 150 G POLY(DEHYDROASPARTIC ACID) WHICH WAS TREATED WITH MORPHOLINE. POLYMER WAS INCORPORATED INTO AN ANIONIC SHAMPOO WITH 4% CONCN.
USP and FCC grades; 99% min grade
5.5 WGK Germany
3
5.5 RTECS
CI9097800
5.5 Safety
Hazard Codes:Xn
Risk Statements:20/21/22-36/37/38
20/21/22:Harmful by inhalation, in contact with skin and if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements:22-24/25-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:3
HS Code:29224995
5.6 Specification

White crystalline powder
Safety Statements:22-24/25-36-26
22:Do not breathe dust
24/25:Avoid contact with skin and eyes
36:Wear suitable protective clothing
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
5.7 Toxicity
LD50 ipr-mus: >6 g/kg KHFZAN 24(5),17,90
5. 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

9. Other Information
9.0 Usage
DL-Aspartic acid is used in studies on factors and conditions that enhance semen and sperm quality. Its conjugate base D-aspartate has potential use as a therapeutic agent in the treatment of schizophrenia-related symptoms.
9.1 BRN
774618
9.2 Chemical Properties
White crystalline powder
9.3 Uses
Food additive.
9.4 Definition
ChEBI: An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent
9.5 Biological Functions
DL-Aspartic acid (DL-Asp) is a racemic mixture of the proteinogenic amino acid L-aspartate and the non-proteinogenic amino acid D-aspartate. DL-Aspartic acid is used in studies on factors and conditions that enhance semen and sperm quality.
9.6 Hazard
Very low toxicity.
9.7 Safety Profile
Very low toxicity byintraperitoneal route. When heated to decompositionemits toxic fumes of NOx.
9.8 Purification Methods
Likely impurities are glutamic acid, cystine and asparagine. Crystallise the acid from water by adding 4 volumes of EtOH and dry it at 110o. [Greenstein & Winitz The Chemistry of the Amino Acids J. Wiley, Vol 3 p 1856 1961, Beilstein 4 IV 2998, 3000.]
10. Computational chemical data
  • Molecular Weight:133.103g/mol
  • Molecular Formula:C4H7NO4
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:133.03750770
  • Monoisotopic Mass:133.03750770
  • Complexity:133
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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