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3999-55-1 molecular structure
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1,2-diethyl (1R,2R)-cyclopropane-1,2-dicarboxylate

ChemBase ID: 150268
Molecular Formular: C9H14O4
Molecular Mass: 186.20506
Monoisotopic Mass: 186.08920893
SMILES and InChIs

SMILES:
CCOC(=O)[C@@H]1C[C@H]1C(=O)OCC
Canonical SMILES:
CCOC(=O)[C@@H]1C[C@H]1C(=O)OCC
InChI:
InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKey:
SXLDHZFJMXLFJU-RNFRBKRXSA-N

Cite this record

CBID:150268 http://www.chembase.cn/molecule-150268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-diethyl (1R,2R)-cyclopropane-1,2-dicarboxylate
IUPAC Traditional name
1,2-diethyl (1R,2R)-cyclopropane-1,2-dicarboxylate
Synonyms
Diethyl trans-1,2-cyclopropanedicarboxylate
反式-1,2-环丙二羧酸二乙酯
CAS Number
3999-55-1
MDL Number
MFCD00198002
PubChem SID
162244429
24849668
PubChem CID
11715303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
157295 external link Add to cart Please log in.
Data Source Data ID
PubChem 11715303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.78459907  LogD (pH = 7.4) 0.78459907 
Log P 0.78459907  Molar Refractivity 45.3182 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
70-75 °C/1 mmHg(lit.) expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
Density
1.061 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.441(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
C3H4(CO2C2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 157295 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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