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
-3.1358 0.3849 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8073 -0.3930 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4398 -1.0285 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 0.0007 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7000 1.2126 0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 -0.3233 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9987 0.6120 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -0.1118 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2701 0.0904 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 1.4515 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5732 -0.0540 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2463 0.3257 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 0.2382 -1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5450 -1.2160 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3021 -1.5806 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 -1.7046 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 1.3076 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 1.2516 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 -0.8392 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1160 0.8103 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 -0.4346 -0.5610 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