Ethyl 2-acetylacetoacetate
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Basic information
- CAS
603-69-0- Standard SMILES
CCOC(=O)C(C(C)=O)C(C)=O- InChIKey
YMCDYRGMTRCAPZ-UHFFFAOYSA-N- Molecular formula
- C8H12O4
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.07355886
Names & identifiers
- Preferred name
- Ethyl 2-acetylacetoacetate
- IUPAC
- ethyl 2-acetyl-3-oxobutanoate
- English name
- Ethyl diacetoacetate
- Molecular formula
- C8H12O4
- Molecular weight
- 172.18
Names & synonyms
603-69-0Ethyl 2-acetylacetoacetateButanoic acid, 2-acetyl-3-oxo-, ethyl esterEINECS 210-053-3DTXSID80209059NSC 345RefChem:594068DTXCID50131550210-053-3Ethyl diacetoacetateEthyl 2-acetyl-3-oxobutanoateEthyl diacetylacetate
Show more names
AKOS MSC-0244ETHYL DIACETYL ACETATEDiethyl diacetoacetateEthylDiacetoacetate>Ethyldiacetoacetate,95%Ethyl diacetoacetate,97%Ethyl 2-Acetyl-3-Oxobutanoa
K6CX8BFF7JMFCD000098642-acetyl-3-oxobutyric acid ethyl esterUNII-K6CX8BFF7JDiacetylessigsaure-athylester2-acetyl-3-oxo-butyric acid ethyl esterAcetoacetic acid, 2-acetyl-, ethyl esterSCHEMBL123766
Database identifiers
- CAS
603-69-0- PubChem CID
- 79063
- DTXSID
DTXSID80209059- UNII
- K6CX8BFF7J
- EC Number
- 210-053-3
- Nikkaji
- J6.811J
Properties
Computed structural propertiesFilling in
- XLogP
- 0.3
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 104 · 104-105 °C/17 mmHg (lit.)
- Density
- 1.104 g/mL · 1.104 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.47(lit.)
- Flash point
- 185 °F · 185 °F
- storage temp.
- Store at room temperature
- pka
- 6.93 · 6.93±0.46(Predicted)
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- optical activity
- 0.2 ° · 0.2°(C=0.01g/mI, CHCL3, 20°C, 589nm)
- Water Solubility
- Not miscible in water.
- BRN
- 775014 · 775014
- InChI
- 1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
- InChIKey
- YMCDYRGMTRCAPZ-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C(C)=O)C(C)=O
- LogP
- 2.48 · 2.480 (est)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (89.1%)
Regulatory information
Regulatory InformationChemical: Butanoic acid, 2-acetyl-3-oxo-, ethyl ester
Safety data
Chemistry & industry
Applications
UsesEthyl diacetoacetate is used in the preparation of 3-acetyl-6-chloro-7-hydroxy-4-methylcoumarin. It is used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.
General DescriptionEthyl diacetoacetate reacts with o-phenylenediamine to yield 2-methylbenzimidazole perchlorate.
Upstream & downstream products
Downstream products
Related reactions
46 records
Compound notes
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