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
-3.6776 0.3721 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3444 -0.3239 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 0.1790 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0352 -0.4062 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3210 -1.2582 0.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 0.0093 -1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 -0.4431 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9209 -0.1256 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 0.6467 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 1.4363 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8778 0.3425 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 -0.1019 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5405 -1.4075 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9905 -0.0954 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2731 1.2796 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 -0.0825 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3440 -1.5138 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7724 0.1244 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5114 -0.5424 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 0.8318 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4263 1.0789 -0.5788 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