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
-3.4368 0.7004 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 0.7923 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 -0.4820 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1298 -0.6129 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3025 -0.3943 1.8989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 -0.9963 -0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -1.1730 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 0.0661 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7570 0.6379 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6377 0.0995 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9313 0.1676 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9071 1.6873 -0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 0.8157 -1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 1.7187 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 -1.3274 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 -0.5633 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3757 -1.9806 0.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -1.4436 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 0.5356 1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 0.2130 -1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2212 1.5395 0.1894 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