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1559-02-0 molecular structure
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1,1-diethyl cyclopropane-1,1-dicarboxylate

ChemBase ID: 22366
Molecular Formular: C9H14O4
Molecular Mass: 186.20506
Monoisotopic Mass: 186.08920893
SMILES and InChIs

SMILES:
C1CC1(C(=O)OCC)C(=O)OCC
Canonical SMILES:
CCOC(=O)C1(CC1)C(=O)OCC
InChI:
InChI=1S/C9H14O4/c1-3-12-7(10)9(5-6-9)8(11)13-4-2/h3-6H2,1-2H3
InChIKey:
KYYUCZOHNYSLFV-UHFFFAOYSA-N

Cite this record

CBID:22366 http://www.chembase.cn/molecule-22366.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1-diethyl cyclopropane-1,1-dicarboxylate
IUPAC Traditional name
1,1-diethyl cyclopropane-1,1-dicarboxylate
Synonyms
Diethyl 1,1-cyclopropane dicarboxyliate
Diethyl cyclopropane-1,1-dicarboxylate
Cyclopropane-1,1-dicarboxylic diethyl ester
1,1-diethyl cyclopropane-1,1-dicarboxylate
1,1-Cyclopropanedicarboxylic Acid, 1,1-Diethyl Ester
1,1-Bis(ethoxycarbonyl)cyclopropane
1,1-Dicarbethoxycyclopropane
Diethyl 1,1-Cyclopropanedicarboxylate
Ethyl 1,1-Cyclopropanedicarboxylate
NSC 21376
Diethyl 1,1-Cyclopropanedicarboxylate
diethyl cyclopropane-1,1-dicarboxylate
1,1-环丙基二羧酸二乙酯
CAS Number
1559-02-0
EC Number
216-321-6
MDL Number
MFCD00001283
Beilstein Number
2049509
PubChem SID
160985673
24848824
PubChem CID
73790

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3095614  LogD (pH = 7.4) 1.3095614 
Log P 1.3095614  Molar Refractivity 45.2965 cm3
Polarizability 18.185108 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
94=96°C/10mm expand Show data source
94-96 °C/10 mmHg(lit.) expand Show data source
94-96°C/10mm expand Show data source
Flash Point
188.6 °F expand Show data source
87 °C expand Show data source
87°C(189°F) expand Show data source
Density
1.055 expand Show data source
1.055 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.433 expand Show data source
1.4330 expand Show data source
n20/D 1.433 expand Show data source
n20/D 1.433(lit.) expand Show data source
Hydrophobicity(logP)
1.381 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97.0% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
~0.05% hydroquinone monomethyl ether as stabilizer expand Show data source
Linear Formula
C3H4(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 147710 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 29920 external link
Other Notes
Review of electrophilic cyclopropanes1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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