Monomers
Allyl butyrate
Identifiers
IUPAC name
prop-2-enyl butanoate
InchI
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InchI Key
RMZIOVJHUJAAEY-UHFFFAOYSA-N
SMILES
CCCC(=O)OCC=C
Canonical SMILES
CCCC(=O)OCC=C
Isomeric SMILES
CCCC(=O)OCC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H12O2
Heavy Atom Count
9
Molecular Weight
128.171
Exact Molecular Weight
128.0837
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.5157
H Bond Acceptors
2
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
0
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
0
MOL File
RDKit 3D
21 20 0 0 0 0 0 0 0 0999 V2000
-3.5730 0.6905 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5448 -0.1227 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1868 0.2978 -0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0932 -0.4405 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3705 -1.3004 1.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -0.2030 -0.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3163 -0.8511 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -0.3211 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 0.6168 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 1.4219 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 1.2846 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2020 0.0234 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 0.0694 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 -1.2105 -0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1164 0.0286 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0935 1.3843 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3488 -0.7177 1.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 -1.9471 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5145 -0.7153 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5767 1.0071 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4408 1.0050 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 3
1 10 1 0
1 11 1 0
1 12 1 0
2 13 1 0
2 14 1 0
3 15 1 0
3 16 1 0
7 17 1 0
7 18 1 0
8 19 1 0
9 20 1 0
9 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers