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
3.6625 0.3967 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 0.6309 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3449 -0.1295 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 0.0387 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 0.9029 -1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 -0.7151 0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -0.5996 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0264 -0.9062 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9099 0.0071 -0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 1.1200 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 -0.6570 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7162 0.5276 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0914 0.2583 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0643 1.7205 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5461 0.3400 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6476 -1.1834 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 -1.1668 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1970 0.4802 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -1.8756 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8994 0.9815 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 -0.1713 -1.3496 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