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
-2.6773 0.6479 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 -0.8195 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2689 -1.0858 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0043 -0.3900 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9311 -0.5621 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2483 0.4486 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 1.0658 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6136 0.0809 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5882 0.0567 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1752 1.1463 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 0.7590 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 1.1853 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -1.1946 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 -1.3551 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0630 -2.1771 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6388 -0.8038 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4432 1.7063 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6882 1.7993 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -0.6255 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4140 -0.6453 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 0.7628 -1.0208 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