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6802-75-1 molecular structure
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1,3-diethyl 2-(propan-2-ylidene)propanedioate

ChemBase ID: 87121
Molecular Formular: C10H16O4
Molecular Mass: 200.23164
Monoisotopic Mass: 200.10485899
SMILES and InChIs

SMILES:
O=C(C(=C(C)C)C(=O)OCC)OCC
Canonical SMILES:
CCOC(=O)C(=C(C)C)C(=O)OCC
InChI:
InChI=1S/C10H16O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h5-6H2,1-4H3
InChIKey:
WEISAZNMMVPNTH-UHFFFAOYSA-N

Cite this record

CBID:87121 http://www.chembase.cn/molecule-87121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-diethyl 2-(propan-2-ylidene)propanedioate
IUPAC Traditional name
1,3-diethyl 2-(propan-2-ylidene)propanedioate
Synonyms
Isopropylidenemalonic acid diethyl ester
Diethyl 2-(1-methylethylidene)malonate
Diethyl isopropylidenemalonate
Diethyl 2-(propan-2-ylidene)malonate
亚异丙基丙二酸二乙酯
CAS Number
6802-75-1
EC Number
229-876-4
MDL Number
MFCD00009147
Beilstein Number
1776122
PubChem SID
24856502
162074237
24881575
PubChem CID
81255

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2222574  LogD (pH = 7.4) 2.2222574 
Log P 2.2222574  Molar Refractivity 52.3566 cm3
Polarizability 20.474598 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
123-126°C/12mm expand Show data source
175-178 °C/120 mmHg(lit.) expand Show data source
Flash Point
109°C(228°F) expand Show data source
176 °F expand Show data source
80 °C expand Show data source
Density
1.021 expand Show data source
1.021 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4500 expand Show data source
n20/D 1.451 expand Show data source
n20/D 1.451(lit.) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
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
≥98.0% (GC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CH3)2C=C(COOC2H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 278033 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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