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617-35-6 molecular structure
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ethyl 2-oxopropanoate

ChemBase ID: 91821
Molecular Formular: C5H8O3
Molecular Mass: 116.11522
Monoisotopic Mass: 116.04734412
SMILES and InChIs

SMILES:
O(CC)C(=O)C(=O)C
Canonical SMILES:
CCOC(=O)C(=O)C
InChI:
InChI=1S/C5H8O3/c1-3-8-5(7)4(2)6/h3H2,1-2H3
InChIKey:
XXRCUYVCPSWGCC-UHFFFAOYSA-N

Cite this record

CBID:91821 http://www.chembase.cn/molecule-91821.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxopropanoate
IUPAC Traditional name
ethyl 2-oxopropanoate
Synonyms
Ethyl pyruvate
Ethyl 2-oxopropanoate
PYRUVIC ACID ETHYL ESTER
2-Oxopropanoic Acid Ethyl Ester
2-Oxopropionic Acid Ethyl Ester
Ethyl 2-Oxopropanoate
Ethyl 2-Oxopropionate
Ethyl pyruvate
Pyruvic acid ethyl ester
ETHYL PYRUVATE
Ethyl Methylglyoxylate
NSC 48386
丙酮酸乙酯
CAS Number
617-35-6
EC Number
210-511-2
MDL Number
MFCD00009123
Beilstein Number
1071466
Merck Index
148021
PubChem SID
24901104
162078519
24849825
24894582
24901103
PubChem CID
12041
FEMA ID
2457
Council of Europe Number
430
430c
Flavis Number
9.442

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.90274  H Acceptors
H Donor LogD (pH = 5.5) 0.80190927 
LogD (pH = 7.4) 0.80190927  Log P 0.80190927 
Molar Refractivity 27.5074 cm3 Polarizability 10.856309 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-50°C expand Show data source
-58°C expand Show data source
Boiling Point
143-145°C expand Show data source
144 °C(lit.) expand Show data source
148-150°C expand Show data source
Flash Point
114.8 °F expand Show data source
45.5°C expand Show data source
45°C(113°F) expand Show data source
46 °C expand Show data source
46°C expand Show data source
Density
1.04 g/ml expand Show data source
1.045 expand Show data source
1.045 g/mL at 25 °C(lit.) expand Show data source
1.050 expand Show data source
Refractive Index
1.4050 expand Show data source
n20/D 1.404(lit.) expand Show data source
n20/D 1.405 expand Show data source
Organoleptic
caramel; sweet; vegetable expand Show data source
green; vegetable; balsamic expand Show data source
Storage Condition
2-8°C expand Show data source
Storage Warning
Flammable/Irritant/Keep Cold expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
1993 expand Show data source
3272 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
Australian Hazchem
3Y expand Show data source
Risk Statements
10 expand Show data source
R:10 expand Show data source
Safety Statements
16 expand Show data source
S:9-16 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
128 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
≥97% expand Show data source
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Linear Formula
CH3COCOOC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05212164 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02156473 external link
Purity: 98%
Clear light yellow liquid.
1 ml = approx. 1.04 g.
Sigma Aldrich - W245712 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in steel drum
Sigma Aldrich - E47808 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - W245704 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum
250 g in glass bottle
Toronto Research Chemicals - P998915 external link
Ethyl pyruvate (EP) has demonstrated neuroprotective effects against acute brain injury through its anti-inflammatory action.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Feeney, D., et al.: Brain Res., 211, 67 (1981)
  • • Scaffidi, P., et al.: Nature, 418, 191 (1981)
  • • Kim, J., et al.: J. Neurosci. Res., 86, 1125 (1981)
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PATENTS

PATENTS

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INTERNET

INTERNET

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