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
-3.1801 0.4197 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5906 -0.6122 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1640 -0.3505 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2359 -0.2782 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6292 -0.4269 1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1080 -0.0434 -0.0925 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 0.0303 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 0.2928 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6867 0.4294 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 1.4529 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2819 0.4123 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 0.1593 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 -0.7340 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6377 -1.5970 -0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 -1.1250 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1602 0.6232 -1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7324 0.9132 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 -0.9091 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 0.3764 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 0.6169 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 0.3500 -1.5063 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