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
3.0565 1.0163 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 -0.3810 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -0.9555 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3402 -0.1955 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 0.8382 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 -0.5817 -0.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 0.1502 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3258 -0.4876 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1576 0.2159 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7417 1.2431 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1615 1.2013 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 1.7178 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8977 -0.4117 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 -1.0311 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4712 -2.0136 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 -1.0031 -1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0613 1.2020 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.0262 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5634 -1.5402 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9282 1.2237 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0712 -0.2339 -1.0905 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