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
-2.3153 1.2686 0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 -0.2256 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7246 -0.9861 -0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3405 -0.5880 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1115 0.4419 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7694 -1.3057 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 -0.8994 -0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3964 0.4519 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 0.6172 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 1.4457 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0571 1.6795 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3403 1.7443 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7677 -0.5012 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 -0.5453 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 -2.0639 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3725 -0.7608 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8301 -1.6111 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 -0.8650 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8266 1.3319 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9785 -0.2256 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6166 1.5969 1.0685 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