Monomers
Allyl isobutyrate
Identifiers
IUPAC name
prop-2-enyl 2-methylpropanoate
InchI
InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3
InchI Key
QNBDJTKBKITRJI-UHFFFAOYSA-N
SMILES
C=CCOC(=O)C(C)C
Canonical SMILES
CC(C)C(=O)OCC=C
Isomeric SMILES
CC(C)C(=O)OCC=C
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
1.3716
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
2.5594 0.8884 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8172 -0.3785 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7807 -1.4187 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4661 -0.9498 -0.4964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0916 -0.1192 0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6129 0.1700 1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4657 0.4277 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6434 1.2714 -0.8864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 -0.6528 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5929 1.3361 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3826 1.6384 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8406 -0.6940 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 -2.0250 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -2.1712 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 1.0805 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1181 2.2456 -0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 0.7448 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7383 1.4758 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 -1.2756 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4948 -0.2193 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2958 -1.3749 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
7 9 1 0
1 10 1 0
1 11 1 0
2 12 1 0
3 13 1 0
3 14 1 0
7 15 1 0
8 16 1 0
8 17 1 0
8 18 1 0
9 19 1 0
9 20 1 0
9 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers