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611-10-9 molecular structure
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ethyl 2-oxocyclopentane-1-carboxylate

ChemBase ID: 34861
Molecular Formular: C8H12O3
Molecular Mass: 156.17908
Monoisotopic Mass: 156.07864424
SMILES and InChIs

SMILES:
C1(C(=O)OCC)C(=O)CCC1
Canonical SMILES:
CCOC(=O)C1CCCC1=O
InChI:
InChI=1S/C8H12O3/c1-2-11-8(10)6-4-3-5-7(6)9/h6H,2-5H2,1H3
InChIKey:
JHZPNBKZPAWCJD-UHFFFAOYSA-N

Cite this record

CBID:34861 http://www.chembase.cn/molecule-34861.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-oxocyclopentane-1-carboxylate
IUPAC Traditional name
ethyl 2-oxocyclopentane-1-carboxylate
Synonyms
Ethyl 2-oxocyclopentanecarboxylate
2-(Ethoxycarbonyl)cyclopentan-1-one
2-(Ethoxycarbonyl)cyclopentanone
Ethyl cyclopentanone-2-carboxylate
Ethyl 2-oxocyclopentanecarboxylate
2-Oxocyclopentanecarboxylic acid ethyl ester
2-乙氧羰基环戊酮
环戊酮-2-羧酸乙酯
2-氧代环戊羧酸乙酯
环戊酮-2-羧酸乙酯
CAS Number
611-10-9
EC Number
210-253-0
MDL Number
MFCD00001412
Beilstein Number
387787
PubChem SID
24857929
24850232
160998168
PubChem CID
69136

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.267938  H Acceptors
H Donor LogD (pH = 5.5) 1.5136054 
LogD (pH = 7.4) 1.4596062  Log P 1.2810065 
Molar Refractivity 39.4558 cm3 Polarizability 15.617719 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
123 - 125°C expand Show data source
Boiling Point
102-104 °C/11 mmHg(lit.) expand Show data source
225-228°C expand Show data source
Flash Point
170.6 °F expand Show data source
77 °C expand Show data source
77°C(170°F) expand Show data source
Density
1.054 g/mL at 25 °C(lit.) expand Show data source
1.079 expand Show data source
Refractive Index
1.4520 expand Show data source
n20/D 1.452(lit.) expand Show data source
n20/D 1.453 expand Show data source
Hydrophobicity(logP)
0.747 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
97+% expand Show data source
Grade
purum expand Show data source
Linear Formula
(O=)C5H7CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 168092 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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