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13865-19-5 molecular structure
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methyl 4-oxobutanoate

ChemBase ID: 139366
Molecular Formular: C5H8O3
Molecular Mass: 116.11522
Monoisotopic Mass: 116.04734412
SMILES and InChIs

SMILES:
COC(=O)CCC=O
Canonical SMILES:
COC(=O)CCC=O
InChI:
InChI=1S/C5H8O3/c1-8-5(7)3-2-4-6/h4H,2-3H2,1H3
InChIKey:
DLZVZNAPRCRXEG-UHFFFAOYSA-N

Cite this record

CBID:139366 http://www.chembase.cn/molecule-139366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-oxobutanoate
IUPAC Traditional name
methyl 4-oxobutanoate
Synonyms
Methyl 4-oxobutanoate
乙酰乙酸甲酯
CAS Number
13865-19-5
MDL Number
MFCD00082185
PubChem SID
24881057
162233614
PubChem CID
83779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
589098 external link Add to cart Please log in.
Data Source Data ID
PubChem 83779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.017342  H Acceptors
H Donor LogD (pH = 5.5) -0.4112053 
LogD (pH = 7.4) -0.41121563  Log P -0.41120517 
Molar Refractivity 27.3807 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 Product Information Bioassay(PubChem)
Boiling Point
187-188 °C(lit.) expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
Density
1.109 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.424(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
90% expand Show data source
Impurities
≤10% 4-oxobutanoic acid expand Show data source
Linear Formula
H3COCOCH2CH2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 589098 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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