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
-3.6152 0.2841 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1318 0.1732 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 0.4366 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0926 0.3258 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 0.0452 1.0878 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0451 0.5100 -1.0474 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 0.3989 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8247 -0.9452 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4104 -1.0375 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 0.4956 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0416 -0.6711 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7937 1.0881 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7737 0.8599 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8789 -0.8571 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 -0.2291 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5668 1.4777 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 1.1743 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 0.5125 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6433 -1.8422 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6199 -0.1885 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 -2.0113 1.2220 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