1,3-Acetonedicarboxylic acid
- Iupac Name：3-oxopentanedioic acid
- CAS No.: 542-05-2
- Molecular Weight：146.09814
- Modify Date.: 2023-03-06 10:27
- Introduction: 3-Oxopentanedioic acid is a simple dicarboxylic acid, which is well-known to be used in the tropinone synthesis.
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1. Names and Identifiers
- 1.1 Name
- 1,3-Acetonedicarboxylic acid
- 1.2 Synonyms
1,3-Acetonediacrboxylicacid 1,3-ACETONEDICARBOXYLIC ACID, 3-KETOGLUTARIC ACID 1,3-ACETONEDICARBOXYLIC ACID, TECH. 1,3-Dicarboxyacetone 2-OXO-1,3-PROPANE DICARBOXYLIC ACID 3-Ketoglutaric acid 3-Oxoglutaric Acid 3-Oxopentane-1,5-dioic acid 3-Oxopentanedioate 3-Oxopentanedioic Acid 3-oxo-pentanedioicaci Acetone-1,3-dicarboxylic acid acetonedicarboxylate Glutaric acid, 3-oxo- Glutaric acid, β-oxo- Pentanedioic acid, 3-oxo- Pentanedioic acid, 3-oxo-, ion(2-) s-Acetonedicarboxylic acid β-Ketoglutaric acid β-Oxoglutaric acid
- 1.3 CAS No.
- 542-05-2
- 1.4 CID
- 68328
- 1.5 EINECS(EC#)
- 208-797-9
- 1.6 Molecular Formula
- C5H6O5 (isomer)
- 1.7 Inchi
- InChI=1S/C5H6O5/c6-3(1-4(7)8)2-5(9)10/h1-2H2,(H,7,8)(H,9,10)
- 1.8 InChkey
- OXTNCQMOKLOUAM-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C(C(=O)CC(=O)O)C(=O)O
- 1.10 Isomers Smiles
- C(C(=O)CC(=O)O)C(=O)O
2. Properties
- 2.1 Density
- 1.499
- 2.1 Melting point
- 133℃
- 2.1 Boiling point
- 408.4 oC at 760 mmHg
- 2.1 Refractive index
- 1.3920 (estimate)
- 2.1 Flash Point
- 214.9 oC
- 2.1 Precise Quality
- 146.02200
- 2.1 PSA
- 91.67000
- 2.1 logP
- -0.49510
- 2.1 Appearance
- white to yellowish powder
- 2.2 Storage
- Store at -20°C. Hygroscopic.
- 2.3 Chemical Properties
- white to off-white powder
- 2.4 Color/Form
- White
- 2.5 pKa
- pK (25°) 3.10
- 2.6 Water Solubility
- soluble
- 2.7 StorageTemp
- 2-8°C
3. Use and Manufacturing
- 3.1 Purification Methods
- Crystallise it from ethyl acetate and store it over P2O5. It decarboxylates in hot water. [Beilstein 3 IV 1816.] 1,3-Acetonedicarboxylic acid Preparation Products And Raw materials Preparation Products
4. Safety and Handling
- 4.1 Hazard Codes
- Xi
- 4.1 Risk Statements
- R36/37/38;R44
- 4.1 Safety Statements
- S26;S37/39
- 4.1 WGK Germany
- 3
- 4.1 Safety
-
Hazard Codes:?
Xi
Risk Statements: 44-36/37/38?
R44: Risk of explosion if heated under confinement.?
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 22-24/25-37/39-26-36?
S22: Do not breathe dust.?
S24/25: Avoid contact with skin and eyes.?
S37/39: Wear suitable gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36: Wear suitable protective clothing.
WGK Germany of 1,3-Acetonedicarboxylic acid (CAS NO.542-05-2): 3
- 4.2 Sensitive
- Hygroscopic
- 4.3 Specification
-
?1,3-Acetonedicarboxylic acid (CAS NO.542-05-2), its Synonyms are 3-Ketoglutaric acid ; 3-Oxoglutaric acid ; 3-Oxopentanedioic acid ; Pentanedioic acid, 3-oxo- . It is white to off-white powder.
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Skin irritation, Category 2
Eye irritation, Category 2
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |  |
| Signal word | Warning |
| Hazard statement(s) | H315 Causes skin irritation H319 Causes serious eye irritation |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. |
| Response | P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
6. Synthesis Route
542-05-2Total: 12 Synthesis Route
8. Other Information
- 8.0 Usage
- Acetone-1,3-dicarboxylic acid is used as a building block in organic chemistry. It is also used in the synthesis of hetrocyclic rings and in the Weiss-Cook reaction, which involves the preparation of cis-bicyclo[3.3.0]octane-3,7-dione by reacting with diacyl (1,2 ketone). Its presence in human urine is used as a diagnostic test for the overgrowth of harmful gut flora such as Candida albicans.
9. Computational chemical data
- Molecular Weight: 146.09814g/mol
- Molecular Formula: C5H6O5
- Compound Is Canonicalized: True
- XLogP3-AA: -0.7
- Exact Mass: 146.02152329
- Monoisotopic Mass: 146.02152329
- Complexity: 153
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Topological Polar Surface Area: 91.7
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- 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: AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAAACAAAAgAIAICQCAAAAAAAAAAAAAEAAAAAABYIAAAAQAAEIAAAAACIJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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skype
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