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600-22-6 molecular structure
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methyl 2-oxopropanoate

ChemBase ID: 123336
Molecular Formular: C4H6O3
Molecular Mass: 102.08864
Monoisotopic Mass: 102.03169405
SMILES and InChIs

SMILES:
C(=O)(C(=O)C)OC
Canonical SMILES:
COC(=O)C(=O)C
InChI:
InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3
InChIKey:
CWKLZLBVOJRSOM-UHFFFAOYSA-N

Cite this record

CBID:123336 http://www.chembase.cn/molecule-123336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-oxopropanoate
IUPAC Traditional name
methyl-pyruvate
Synonyms
Pyruvic acid methyl ester
Methyl pyruvate
methyl 2-oxopropanoate
Methyl 2-oxopropionate
Methyl pyruvate
甲基丙酮酸酯
丙酮酸甲酯
CAS Number
600-22-6
EC Number
209-987-4
MDL Number
MFCD00008754
Beilstein Number
1361953
Merck Index
148021
PubChem SID
162217689
24863094
24849835
PubChem CID
11748

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.913252  H Acceptors
H Donor LogD (pH = 5.5) 0.44510135 
LogD (pH = 7.4) 0.44510135  Log P 0.44510135 
Molar Refractivity 22.7588 cm3 Polarizability 9.04463 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)
Melting Point
62 - 64°C expand Show data source
Boiling Point
134-137 °C(lit.) expand Show data source
135-137°C expand Show data source
Flash Point
116.6 °F expand Show data source
39°C(102°F) expand Show data source
47 °C expand Show data source
Density
1.123 expand Show data source
1.13 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4040 expand Show data source
n20/D 1.404 expand Show data source
n20/D 1.404(lit.) expand Show data source
Hydrophobicity(logP)
0.102 expand Show data source
UN Number
3272 expand Show data source
UN3272 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
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
23-24/25 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
P261 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
≥95.0% (GC) expand Show data source
90% expand Show data source
95% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
technical grade expand Show data source
Linear Formula
CH3COCO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 371173 external link
Packaging
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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