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
-2.1278 0.7410 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3427 -0.5111 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5814 -1.6671 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1370 -1.4323 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -2.3511 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5202 -0.3102 -0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9175 -0.1790 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 1.1586 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 2.0139 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9482 1.6181 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 0.5545 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 0.9205 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -0.3136 -1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4322 -0.6991 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7719 -2.5562 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 -1.8643 1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 -0.9747 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3230 -0.3078 0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0977 1.3920 -1.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 2.9804 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1778 1.7875 1.0533 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