Home > Compound List > Compound details
2049-67-4 molecular structure
click picture or here to close

1,5-diethyl pent-2-enedioate

ChemBase ID: 107765
Molecular Formular: C9H14O4
Molecular Mass: 186.20506
Monoisotopic Mass: 186.08920893
SMILES and InChIs

SMILES:
CCOC(=O)C/C=C/C(=O)OCC
Canonical SMILES:
CCOC(=O)C/C=C/C(=O)OCC
InChI:
InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7-9(11)13-4-2/h5-6H,3-4,7H2,1-2H3
InChIKey:
JHCKGVJZNIWNJK-UHFFFAOYSA-N

Cite this record

CBID:107765 http://www.chembase.cn/molecule-107765.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-diethyl pent-2-enedioate
1,5-diethyl (2E)-pent-2-enedioate
IUPAC Traditional name
1,5-diethyl pent-2-enedioate
1,5-diethyl (2E)-pent-2-enedioate
Synonyms
DIETHYL GLUTACONATE
Diethyl glutaconate, mixture of cis and trans
戊烯二酸二乙酯,顺式和反式混合物
CAS Number
2049-67-4
EC Number
218-069-2
MDL Number
MFCD00009207
PubChem SID
24894310
162093708
PubChem CID
637576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 637576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.2826465  LogD (pH = 7.4) 1.2826465 
Log P 1.2826465  Molar Refractivity 48.2667 cm3
Polarizability 18.645124 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
236-238 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.053 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.446(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
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C2H5O2CCH=CHCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05204953 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - D95808 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle