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
3.3796 -0.3728 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6027 0.8404 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 1.0379 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -0.0605 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 -1.2736 -0.3146 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9638 0.2442 0.2227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 -0.7463 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2533 -0.1283 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 -0.2629 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2087 -0.7912 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4764 -0.1130 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 -1.1793 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 1.7550 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4424 0.8401 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 1.9691 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5054 1.2264 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6249 -1.4975 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1456 -1.2861 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3291 0.4500 1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 -0.8281 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 0.1766 0.4003 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