Diethyl fumarate
Properties
- Molecular formula
- C8H12O4
- Molar mass
- 172.18 g/mol
- Exact mass
- 172.0736 Da
- Density
- 1.05 g/mL
- Melting point
- 0.6 °C
- Boiling point
- 218.5 °C
- Flash point
- 104 °C (closed cup)
- Water solubility
- insoluble
- logP
- 0.67Crippen estimate
- Polar surface area
- 52.6 Ų
- H-bond donors / acceptors
- 0 / 4
- Rotatable bonds
- 4
- Double bonds
- EE/Z, in SMILES order
Hazards
Warning
- H302 Harmful if swallowed98% of notifiers
- H315 Causes skin irritation15.4% of notifiers
- H317 May cause an allergic skin reaction11.7% of notifiers
- H335 May cause respiratory irritation15.7% of notifiers
- H371 May cause damage to organs30.2% of notifiers
- H373 May causes damage to organs through prolonged or repeated exposure35.9% of notifiers
Aggregated from 351 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P308+P316, P319, P321, P330, P332+P317, P333+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
623-91-6SMILES
CCOC(=O)/C=C/C(=O)OCCInChIKey
IEPRKVQEAMIZSS-AATRIKPKSA-NInChI
InChI=1S/C8H12O4/c1-3-11-7(9)5-6-8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
10 names
- 2-Butenedioic acid (2E)-, 1,4-diethyl ester
- Fumaric acid, diethyl ester
- 2-Butenedioic acid (E)-, diethyl ester
- 2-Butenedioic acid (2E)-, diethyl ester
- Ethyl fumarate
- NSC 20954
- (2E)-2-Butenedioic acid diethyl ester
- (E)-But-2-enedioic acid diethyl ester
- Diethyl (E)-but-2-enedioate
- Diethyl fumaric acid ester
Work with Diethyl fumarate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Ethyl trans-crotonate623-70-177 % similar
Ethyl 3-ethoxy-2-propenoate1001-26-974 % similar
Ethyl (2E)-3-ethoxy-2-propenoate5941-55-974 % similar
Monoethyl fumarate2459-05-472 % similar
Ethyl sorbate2396-84-168 % similar
Ethyl (2E)-4-oxo-2-butenoate2960-66-968 % similar
Ethyl 4-hydroxycrotonate10080-68-965 % similar
Ethyl (2E)-3-(dimethylamino)-2-propenoate1117-37-965 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.
Same formula
1,4-Cyclohexanedicarboxylic acid1076-97-7
Ethyl 2,4-dioxohexanoate13246-52-1
1,2-Cyclohexanedicarboxylic acid1687-30-5
cis-1,3-Cyclohexanedicarboxylic acid2305-31-9
(±)-trans-1,2-Cyclohexanedicarboxylic acid2305-32-0
cis-1,4-Diacetoxy-2-butene25260-60-0
(3aR,4S,5R,6aS)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one32233-40-2