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
-3.7191 -0.2366 -0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4203 -0.2793 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3234 0.1891 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0034 0.1970 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 -0.1607 1.3100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1496 0.5947 -0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3955 0.6022 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 -0.7012 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9741 -1.2783 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8141 0.7882 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5736 -0.5256 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5692 -0.9130 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3010 -1.3279 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5580 0.3913 1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -0.4743 -1.4506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5838 1.2046 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 1.4004 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1425 0.9569 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2603 -1.2303 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3118 -2.2319 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5902 -0.7623 -0.5995 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