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623-91-6 molecular structure
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1,4-diethyl but-2-enedioate

ChemBase ID: 89054
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
O(C(=O)/C=C/C(=O)OCC)CC
Canonical SMILES:
CCOC(=O)/C=C/C(=O)OCC
InChI:
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3
InChIKey:
IEPRKVQEAMIZSS-UHFFFAOYSA-N

Cite this record

CBID:89054 http://www.chembase.cn/molecule-89054.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-diethyl but-2-enedioate
1,4-diethyl (2E)-but-2-enedioate
IUPAC Traditional name
1,4-diethyl but-2-enedioate
1,4-diethyl (2E)-but-2-enedioate
Synonyms
Diethyl fumarate
DIETHYL MALEATE
Maleic acid diethyl ester
Diethyl maleate
trans-2-Butenedioic acid diethyl ester
Fumaric acid diethyl ester
Diethyl fumarate
顺丁烯二酸二乙酯
富马酸二乙酯
马来酸二乙酯
CAS Number
623-91-6
141-05-9
EC Number
205-451-9
210-819-7
MDL Number
MFCD00064455
MFCD00009191
Beilstein Number
1100825
775347
PubChem SID
24902021
24871608
24882313
24894328
162075940
24894309
PubChem CID
638144
Flavis Number
9.351

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4311564  LogD (pH = 7.4) 1.4311564 
Log P 1.4311564  Molar Refractivity 43.6424 cm3
Polarizability 16.818705 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)
Melting Point
1°C expand Show data source
-10 °C(lit.) expand Show data source
1-2 °C(lit.) expand Show data source
ca 0°C expand Show data source
Boiling Point
218°C expand Show data source
218-219 °C(lit.) expand Show data source
225 °C(lit.) expand Show data source
98-100°C/14mm expand Show data source
Flash Point
197.6 °F expand Show data source
199.4 °F expand Show data source
91°C(195°F) expand Show data source
92 °C expand Show data source
93 °C expand Show data source
Auto Ignition Point
662 °F expand Show data source
Density
1.050 expand Show data source
1.052 g/ml expand Show data source
1.052 g/mL at 25 °C(lit.) expand Show data source
1.064 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4400 expand Show data source
n20/D 1.44(lit.) expand Show data source
n20/D 1.440 expand Show data source
n20/D 1.441 expand Show data source
n20/D 1.441(lit.) expand Show data source
Vapor Pressure
1 mmHg ( 14 °C) expand Show data source
Vapor Density
5.93 (vs air) expand Show data source
Organoleptic
banana; citrus expand Show data source
Storage Warning
Harmful expand Show data source
RTECS
EM5950000 expand Show data source
ON1225000 expand Show data source
European Hazard Symbols
X expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
3 expand Show data source
Risk Statements
22 expand Show data source
36 expand Show data source
36-43 expand Show data source
R:22 expand Show data source
Safety Statements
26-36/37 expand Show data source
36 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
H302-H227 expand Show data source
H317-H319 expand Show data source
H319 expand Show data source
GHS Precautionary statements
P210-P280-P264-P301+P312-P403+P235-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥96% expand Show data source
≥97.0% (GC) expand Show data source
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
Grade
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Impurities
≤2% diethyl fumarate expand Show data source
Linear Formula
C2H5OCOCH=CHCOOC2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Sigma Aldrich - D97703 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - D95654 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - W505005 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum
MP Biomedicals - 05204966 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05206007 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cathodic reduction in ethanol leads to electro-hydrodimerization to tetraethyl butane-1,2,3,4-tetracarboxylate: Org. Synth. Coll., 7, 479 (1990).
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PATENTS

PATENTS

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INTERNET

INTERNET

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