Ethyl trans-3-dimethylaminoacrylate
Properties
- Molecular formula
- C7H13NO2
- Molar mass
- 143.19 g/mol
- Exact mass
- 143.0946 Da
- logP
- 0.62Crippen estimate
- Polar surface area
- 29.5 Ų
- H-bond donors / acceptors
- 0 / 3
- Rotatable bonds
- 3
- Double bonds
- EE/Z, in SMILES order
Hazards
Warning
- H317 May cause an allergic skin reactionSensitization, Skin
Harmonised EU classification (CLP Annex VI, index 607-185-00-2), via PubChem.
Precautionary statements
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501
Identifiers
CAS number
924-99-2SMILES
CCOC(=O)/C=C/N(C)CInChIKey
MVUMJYQUKKUOHO-AATRIKPKSA-NInChI
InChI=1S/C7H13NO2/c1-4-10-7(9)5-6-8(2)3/h5-6H,4H2,1-3H3/b6-5+Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.60 (d, J = 16.8 Hz, 1H), 5.52 (d, J = 16.8 Hz, 1H), 4.08 (q, J = 7.0 Hz, 2H), 2.88 (s, 6H), 1.26 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.6, 158.3, 97.6, 61.2, 35.4, 13.7.[M + H]+
[M + H]+ Calcd for C7H14NO2 144.1019[M + Na]+
[M + Na]+ Calcd for C7H13NNaO2 166.0838[M − H]−
[M − H]− Calcd for C7H12NO2 142.0874Elemental analysis
Anal. Calcd for C7H13NO2: C, 58.72; H, 9.15; N, 9.78.Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
1 name
- Ethyl 3-(N,N-dimethylamino)acrylate
Work with Ethyl trans-3-dimethylaminoacrylate
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
Diethyl maleate141-05-965 % similar
Diethyl fumarate623-91-665 % similar
(E)-Ethyl 3-(pyrrolidin-1-yl)acrylate65651-80-163 % similar
Ethyl trans-crotonate623-70-159 % similar
Ethyl 3-ethoxy-2-propenoate1001-26-957 % similar
Ethyl (2E)-3-ethoxy-2-propenoate5941-55-957 % similar
Ethyl sorbate2396-84-153 % similar
Ethyl (2E)-4-oxo-2-butenoate2960-66-953 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.