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
-3.0790 0.7613 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -0.5405 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3606 -1.0552 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 -0.1731 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2419 0.9183 -0.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9698 -0.5771 1.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1486 0.1963 1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 0.4811 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 0.1054 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0013 1.5167 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4695 1.1508 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1460 0.7143 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 -1.2921 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3772 -0.4922 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 -1.2673 1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0986 -2.0401 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9120 -0.4187 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0025 1.1128 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0987 1.0271 -0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -0.4383 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 0.3107 -1.5321 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