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
-2.9810 0.4787 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7160 -0.8129 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 -1.3495 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 -0.3400 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6478 0.7361 0.9853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 -0.5524 0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 0.4555 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3093 0.1348 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9952 0.8991 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 0.5397 -0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 0.6724 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 1.3599 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 -0.6082 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5147 -1.5683 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 -2.3175 0.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3956 -1.5529 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 1.3780 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 0.7344 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7820 -0.7464 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0119 0.6795 -1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 1.7798 -1.1558 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