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20201-24-5 molecular structure
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ethyl 3-methyl-2-oxobutanoate

ChemBase ID: 149311
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
CCOC(=O)C(=O)C(C)C
Canonical SMILES:
CCOC(=O)C(=O)C(C)C
InChI:
InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3
InChIKey:
CKTYYUQUWFEUCO-UHFFFAOYSA-N

Cite this record

CBID:149311 http://www.chembase.cn/molecule-149311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-methyl-2-oxobutanoate
IUPAC Traditional name
ethyl 3-methyl-2-oxobutanoate
Synonyms
Ethyl dimethylpyruvate
Ketovaline ethyl ester
Ethyl 3-methyl-2-oxobutyrate
Ethyl 3-methyl-2-oxobutanoate
Ethyl 3-methyl-2-oxobutyrate
Ethyl dimethylpyruvate
3-甲基-2-氧代丁酸乙酯
3-甲基-2-酮丁酸乙酯
3-甲基-2-氧代丁酰乙酯
二甲基丙酮酸乙酯
CAS Number
20201-24-5
EC Number
243-587-0
MDL Number
MFCD00009122
Beilstein Number
1756668
PubChem SID
24853067
162243479
PubChem CID
88406

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88406 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.000032  H Acceptors
H Donor LogD (pH = 5.5) 2.0454314 
LogD (pH = 7.4) 2.0454314  Log P 2.0454314 
Molar Refractivity 36.7088 cm3 Polarizability 14.501429 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
62 °C/11 mmHg(lit.) expand Show data source
62°C/11mm expand Show data source
Flash Point
109.4 °F expand Show data source
43 °C expand Show data source
43°C(109°F) expand Show data source
Density
0.989 expand Show data source
0.989 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.410 expand Show data source
n20/D 1.410(lit.) expand Show data source
UN Number
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
Linear Formula
(CH3)2CHCOCOOCH2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 218456 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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