Ethyl 2-acetylacetoacetate

HCID 79063CAS 603-69-0
Substructure searchFind similar structures

Basic information

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 properties

XLogP
0.3
Topological polar surface area
60.4 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
5
Heavy atoms
12

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)

Safety & regulation

GHS classification

GHS Classification · 5 items

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

PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
hs_code
29183000
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Related reactions

46 records
New reaction record

Linked notes

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