DL-Aspartic acid
- Iupac Name：2-aminobutanedioic acid
- CAS No.: 617-45-8
- Molecular Weight：133.103
- Modify Date.: 2023-02-09 13:23
- Introduction:
White crystalline powder
Aspartic acid is an alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent It has a role as a fundamental metabolite. It is an alpha-amino acid, a C4-dicarboxylic acid and a polar amino acid. It contains a carboxymethyl group. It is a conjugate acid of an aspartate(1-) and an aspartate.|One of the non-essential amino acids commonly occurring in the L-form. It is found in animals and plants, especially in sugar cane and sugar beets. It may be a neurotransmitter.
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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 Germanium Aspartate Germanium Sesquioxide, Ge-132, Organic Germanium, Propagermanium, Repagermanium H-DL-ASP-OH 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
- 2.1 Density
- 1.514
- 2.1 Melting point
- 300℃
- 2.1 Boiling point
- 264.1 °C at 760 mmHg
- 2.1 Refractive index
- 1.4540 (estimate)
- 2.1 Flash Point
- 264.1 °C at 760 mmHg
- 2.1 Precise Quality
- 133.03800
- 2.1 PSA
- 100.62000
- 2.1 logP
- -0.42670
- 2.1 Solubility
- SOLUBLE
- 2.2 Appearance
- Yellow Crystalline Low Melting Mass
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- White crystalline powder
- 2.5 Color/Form
- White, crystalline solid
Orthorhombic bisphenoidal leaflets or rods
- 2.6 Odor
- acid taste
- 2.7 pKa
- 2.28±0.23(Predicted)
- 2.8 Water Solubility
- SOLUBLE
- 2.9 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)
- 2.10 Stability
- Stable under normal temperatures and pressures.
- 2.11 StorageTemp
- Keep in dark place,Inert atmosphere,Room temperature
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent
- 3.2 Methods of Manufacturing
- It is made from the reaction of ketone maleate and benzylamine, precipitation with acetone, crystallization from ethanol, extraction with ether, acidification and hydrogenation and then refined.
- 3.3 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
- 3.4 Usage
- Food additive.
4. Safety and Handling
- 4.1 Hazard Codes
- Xn
- 4.1 Risk Statements
- R20/21/22
- 4.1 Safety Statements
- S22;S24/25
- 4.1 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.
- 4.2 Octanol/Water Partition Coefficient
- log Kow = -3.89
- 4.3 Hazard Declaration
- H315
- 4.3 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.
- 4.4 RIDADR
- 25kgs
- 4.4 Safety Profile
- Very low toxicity byintraperitoneal route. When heated to decompositionemits toxic fumes of NOx.
- 4.5 Caution Statement
- P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362
- 4.5 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
- 4.6 WGK Germany
- 3
- 4.6 RTECS
- CI9097800
- 4.6 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
- 4.7 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
- 4.8 Toxicity
- Celiac-rat LD50:> 6000 mg/kg
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
7. Synthesis Route
617-45-8Total: 31 Synthesis Route
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Literatures:
Gazzetta Chimica Italiana, , vol. 54, p. 781
Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, , vol. <5>30 II, p. 198
Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, , vol. <5>31 II, p. 488
Yield: null
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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 Storage Conditions
- It is made from the reaction of ketone maleate and benzylamine, precipitation with acetone, crystallization from ethanol, extraction with ether, acidification and hydrogenation and then refined.
- 9.2 Storage features
- Ventilated, low temperature and dry
- 9.3 Mesh Entry Terms
- (+-)-Aspartic Acid
- 9.4 Manufacturing Info
- Aspartic acid: ACTIVE
- 9.5 Use Classification
- Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
- 9.6 BRN
- 774618
- 9.7 Chemical Properties
- White crystalline powder
- 9.8 Uses
- Food additive.
- 9.9 Definition
- ChEBI: An alpha-amino acid that consists of succinic acid bearing a single alpha-amino substituent
- 9.10 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.
- 9.11 Hazard
- Very low toxicity.
- 9.12 Safety Profile
- Very low toxicity byintraperitoneal route. When heated to decompositionemits toxic fumes of NOx.
- 9.13 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: null
- 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
- CACTVS Substructure Key Fingerprint: AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACABAAgAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAQAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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