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624-49-7 molecular structure
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1,4-dimethyl (2E)-but-2-enedioate

ChemBase ID: 73259
Molecular Formular: C6H8O4
Molecular Mass: 144.12532
Monoisotopic Mass: 144.04225874
SMILES and InChIs

SMILES:
C(=O)(/C=C/C(=O)OC)OC
Canonical SMILES:
COC(=O)/C=C/C(=O)OC
InChI:
InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+
InChIKey:
LDCRTTXIJACKKU-ONEGZZNKSA-N

Cite this record

CBID:73259 http://www.chembase.cn/molecule-73259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4-dimethyl (2E)-but-2-enedioate
1,4-dimethyl but-2-enedioate
IUPAC Traditional name
dimethyl 2-butenedioate
dimethyl fumarate
Synonyms
Dimethyl Fumarate
DIMETHYL MALEATE PRACTICAL GRADE
trans-1,2-Ethylenedicarboxylic acid dimethyl ester
(E)-2-Butenedioic acid dimethyl ester
Dimethyl maleate
Dimethyl fumarate
Dimethyl maleate
富马酸二甲酯
马来酸二甲酯
CAS Number
624-49-7
624-48-6
EC Number
210-849-0
210-848-5
MDL Number
MFCD00064438
MFCD00008459
Beilstein Number
774590
471705
PubChem SID
162038179
24854591
24854145
24882490
24871639
PubChem CID
637568
CHEBI ID
35460
Chemspider ID
553171
4436352
FEMA ID
2655
Unique Ingredient Identifier
FO2303MNI2
Wikipedia Title
Dimethyl_maleate
Dimethyl_fumarate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.71754044  LogD (pH = 7.4) 0.71754044 
Log P 0.71754044  Molar Refractivity 34.1452 cm3
Polarizability 13.178893 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)
Solubility
slightly soluble in water expand Show data source
Apperance
clear, colorless, oily liquid expand Show data source
White crystalline solid expand Show data source
Melting Point
102–105 °C expand Show data source
102-106 °C expand Show data source
102-106 °C(lit.) expand Show data source
-17 °C expand Show data source
-19°C expand Show data source
Boiling Point
192-193 °C(lit.) expand Show data source
192–193 °C expand Show data source
200°C expand Show data source
204 - 207 °C expand Show data source
204-205 °C(lit.) expand Show data source
Flash Point
203 °F expand Show data source
95 °C expand Show data source
95 °C expand Show data source
Density
1.148 g/ml expand Show data source
1.15 g/cm3 expand Show data source
1.152 g/mL at 25 °C(lit.) expand Show data source
1.37 g/cm3, solid expand Show data source
Refractive Index
n20/D 1.441(lit.) expand Show data source
n20/D 1.442 expand Show data source
Storage Condition
-20°C expand Show data source
RTECS
EM6125000 expand Show data source
EM6300000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 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
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
21/22-36/37/38-43 expand Show data source
21-36/38 expand Show data source
R:22-27 expand Show data source
R21 R38 R41 R43 expand Show data source
Safety Statements
26-36/37 expand Show data source
S:28-29-36/37/39-45 expand Show data source
S26 S36 S37 S39 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
NFPA704
NFPA 704 diagram
1
1
0
expand Show data source
GHS Hazard statements
H302-H311-H315-H317-H319-H335 expand Show data source
H312-H315-H319 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338-P312 expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
≥90% (HPLC) expand Show data source
≥97.0% (GC) expand Show data source
96% expand Show data source
97% expand Show data source
Grade
certified reference material expand Show data source
PRACTICAL expand Show data source
purum expand Show data source
technical expand Show data source
TraceCERT® expand Show data source
Salt Data
Fumarate expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
≤4% dimethyl fumarate expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3OCOCH=CHCOOCH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Selleck Chemicals Selleck Chemicals Sigma Aldrich Sigma Aldrich MP Biomedicals MP Biomedicals
Selleck Chemicals - S2586 external link
Research Area: Cancer
Biological Activity:
Sigma Aldrich - 242926 external link
Packaging
25, 100 g in glass bottle
Sigma Aldrich - 238198 external link
Packaging
1 kg in glass bottle
100 g in glass bottle
Sigma Aldrich - 50744 external link
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
法律信息
TraceCERT 注册商标 Sigma-Aldrich Co. LLC
MP Biomedicals - 05206061 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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