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62462-05-9 molecular structure
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methyl 5-methoxy-3-oxopentanoate

ChemBase ID: 152394
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
COCCC(=O)CC(=O)OC
Canonical SMILES:
COCCC(=O)CC(=O)OC
InChI:
InChI=1S/C7H12O4/c1-10-4-3-6(8)5-7(9)11-2/h3-5H2,1-2H3
InChIKey:
OPURNNHYTATPKM-UHFFFAOYSA-N

Cite this record

CBID:152394 http://www.chembase.cn/molecule-152394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-methoxy-3-oxopentanoate
IUPAC Traditional name
methyl 5-methoxy-3-oxopentanoate
Synonyms
Methyl 5-methoxy-3-oxopentanoate
Nazarov reagent
Methyl 5-methoxy-3-oxovalerate
Methyl 5-Methoxy-3-oxopentanoate
5-甲氧基-3-氧正戊酸甲基酯
Nazarov 试剂
5-甲氧基-3-氧代戊酸甲酯
CAS Number
62462-05-9
EC Number
263-553-9
MDL Number
MFCD00042840
Beilstein Number
2042099
PubChem SID
24883820
162246539
PubChem CID
542416

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 542416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.528987  H Acceptors
H Donor LogD (pH = 5.5) 0.20728944 
LogD (pH = 7.4) 0.20697129  Log P 0.20729351 
Molar Refractivity 38.4608 cm3 Polarizability 15.247779 Å3
Polar Surface Area 52.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
56-57 °C/0.1 mmHg(lit.) expand Show data source
Flash Point
104 °C expand Show data source
219.2 °F expand Show data source
Density
1.10 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.44 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
≥85% (GC) expand Show data source
97% expand Show data source
Grade
technical expand Show data source
Linear Formula
CH3O(CH2)2COCH2COOCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 65133 external link
Other Notes
Precursor of the unstable methyl 3-oxo-4-pentenoate obtained by acid catalysis (e.g. TosOH) used for annulation reactions. It can be prepared in-situ, review1
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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