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
2.6005 1.2058 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -0.2864 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4635 -0.7676 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 -0.3856 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2414 0.8079 0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7458 -1.2918 0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0198 -0.9104 1.2539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8838 -0.3454 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3983 0.8929 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 1.5792 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1962 1.6437 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 1.5830 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5863 -0.8255 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5316 -0.5691 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6773 -0.4070 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4599 -1.8886 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4830 -1.7430 1.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -0.1017 2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1188 -0.9881 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0241 1.2440 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 1.5537 1.0655 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