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62759-83-5 molecular structure
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methyl 4,4-dimethoxy-3-oxopentanoate

ChemBase ID: 150536
Molecular Formular: C8H14O5
Molecular Mass: 190.19376
Monoisotopic Mass: 190.08412355
SMILES and InChIs

SMILES:
CC(C(=O)CC(=O)OC)(OC)OC
Canonical SMILES:
COC(=O)CC(=O)C(OC)(OC)C
InChI:
InChI=1S/C8H14O5/c1-8(12-3,13-4)6(9)5-7(10)11-2/h5H2,1-4H3
InChIKey:
ZQFJOBUKEHFXKY-UHFFFAOYSA-N

Cite this record

CBID:150536 http://www.chembase.cn/molecule-150536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4,4-dimethoxy-3-oxopentanoate
IUPAC Traditional name
methyl 4,4-dimethoxy-3-oxopentanoate
Synonyms
Methyl 4,4-dimethoxy-3-oxopentanoate
Methyl 4,4-dimethoxy-3-oxovalerate
4,4-二甲氧基-3-氧戊酸甲酯
4,4-二甲氧基-3-羰基戊酸甲酯
CAS Number
62759-83-5
MDL Number
MFCD00075269
PubChem SID
24861177
162244697
PubChem CID
5076552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
343587 external link Add to cart Please log in.
Data Source Data ID
PubChem 5076552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.275271  H Acceptors
H Donor LogD (pH = 5.5) 0.8016172 
LogD (pH = 7.4) 0.8010465  Log P 0.8016245 
Molar Refractivity 44.7145 cm3 Polarizability 17.821848 Å3
Polar Surface Area 61.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
69-73 °C/0.35 mmHg(lit.) expand Show data source
Flash Point
105 °C expand Show data source
221 °F expand Show data source
Density
1.111 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.435(lit.) 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
97% expand Show data source
Linear Formula
CH3C(OCH3)2COCH2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 343587 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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