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603-69-0 molecular structure
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ethyl 2-acetyl-3-oxobutanoate

ChemBase ID: 71749
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
CC(=O)C(C(=O)C)C(=O)OCC
Canonical SMILES:
CCOC(=O)C(C(=O)C)C(=O)C
InChI:
InChI=1S/C8H12O4/c1-4-12-8(11)7(5(2)9)6(3)10/h7H,4H2,1-3H3
InChIKey:
YMCDYRGMTRCAPZ-UHFFFAOYSA-N

Cite this record

CBID:71749 http://www.chembase.cn/molecule-71749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-acetyl-3-oxobutanoate
IUPAC Traditional name
ethyl 2-acetyl-3-oxobutanoate
Synonyms
3-Ethoxycarbonylacetylacetone
3-Ethoxycarbonylpentane-2,4-dione
Ethyl 2-acetyl-3-oxobutanoate
Ethyl diacetoacetate
Ethyl 2-acetyl-3-oxobutanoate
Ethyl diacetoacetate
双乙酰乙酸乙酯
二乙酰乙酸乙酯
CAS Number
603-69-0
EC Number
210-053-3
MDL Number
MFCD00009864
Beilstein Number
775014
PubChem SID
162037153
24855007
PubChem CID
79063

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7890005  H Acceptors
H Donor LogD (pH = 5.5) -0.7715827 
LogD (pH = 7.4) -1.2872837  Log P 0.5655147 
Molar Refractivity 41.8994 cm3 Polarizability 16.464851 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
104-105 °C/17 mmHg(lit.) expand Show data source
104-105°C/17mm expand Show data source
104-105°C/17mm expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
85°C expand Show data source
85°C(185°F) expand Show data source
Density
1.104 expand Show data source
1.104 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4720 expand Show data source
n20/D 1.47(lit.) expand Show data source
Hydrophobicity(logP)
-0.045 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
36/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H227 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P403+P235-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
(CH3CO)2CHCO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 249629 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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