3D Mol Similar

Lithium acetoacetate

: Iupac Name：lithium;3-oxobutanoate; CAS No.: 3483-11-2; Molecular Weight：108.02200; Modify Date.: 2022-11-29 11:21

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1. Names and Identifiers

: 1.1 Name; Lithium acetoacetate; 1.2 Synonyms; 3-Oxobutanoic acid lithium salt 3-OXOBUTYRIC ACID LITHIUM SALT ACETOACETIC ACID LITHIUM ACETOACETIC ACID LITHIUM SALT Butanoic acid, 3-oxo-, lithium salt Butanoic acid, 3-oxo-, lithium salt (1:1) lithium 3-ketobutanoate Lithium 3-oxobutanoate LITHIUM 3-OXOBUTYRATE lithium acetylacetate LithoTab acetoacetate MFCD00013060; View all

1.3 CAS No.: 3483-11-2

1.4 CID: 2724246

1.5 Molecular Formula: C4H5LiO3 (isomer)

1.6 Inchi: InChI=1S/C4H6O3.Li/c1-3(5)2-4(6)7;/h2H2,1H3,(H,6,7);/q;+1/p-1

1.7 InChIkey: UTLRZTUJSMCBHB-UHFFFAOYSA-M

1.8 Canonical Smiles: [Li+].CC(=O)CC(=O)[O-]

1.9 Isomers Smiles: [Li+].CC(=O)CC(=O)[O-]

2. Properties

2.1 Density: 1.182g/cm3

2.1 Boiling point: 237.7ºC at 760mmHg

2.1 Flash Point: 111.8ºC

2.1 Precise Quality: 108.04000

2.1 PSA: 57.20000

2.1 logP: -1.28460

2.1 Solubility: H2O: 0.1?g/mL, clear, colorless

2.2 Appearance: White to Almost white powder to crystal

2.3 Water Solubility: H2O: very faint turbidity;H2O: 0.1?g/mL, clear, colorless

2.4 StorageTemp: -20°C

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26-S36

3.1 Hazard Declaration: H315-H319-H335

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P261-P305 + P351 + P338

3.1 WGK Germany: 3

3.1 Safety: Hazard Codes XiRisk Statements 36/37/38Safety Statements 26-36WGK Germany 3 F 3-10

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

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 H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/…if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Other Information

5.0 BRN: 5774841

5.1 Uses: Lithium Acetoacetate produces neuroprotection effects against N-Methyl-D-aspartate (NMDA)-induced damage of retinal ganglion cells in rats.

5.2 Uses: Lithium acetoacetate can be used as an acetoacetate standard for the measurement of acetoacetate in biological samples. It can also be used for the preparation of sodium acetoacetate.

6. Computational chemical data

Molecular Weight: 108.02200g/mol
Molecular Formula: C₄H₅LiO₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 108.03987245
Monoisotopic Mass: 108.03987245
Complexity: 99.5
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 3
Topological Polar Surface Area: 57.2
Heavy Atom Count: 8
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: 2
CACTVS Substructure Key Fingerprint: AAADcYhgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACASAgAACCAAAAAAIAICQCAAAAAAAAAAAAAEAAAAAABQIAAAAAAAEIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Question & Answer

Main applications of Lithium acetoacetate Oct 18 2020
Background and overview[1-2] Oxide is a widely used electrode cathode material. The strong oxygen-metal bonds in the oxides result in the high ionic character of the transition metal oxides, thus givi..

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Lithium acetoacetate