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
-1.9291 1.0021 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5807 -0.3244 0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9193 -0.7896 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 -1.0142 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 -2.2219 -0.7782 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4931 -0.0641 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 -0.4249 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 0.7522 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4928 0.8554 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 1.4810 -0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 1.6700 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0585 0.7828 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6412 -0.1004 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5183 -1.0741 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4374 -1.7130 -1.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2040 -0.0021 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9683 -1.1662 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1212 -0.9517 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 1.5233 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 1.6996 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4922 0.0801 1.6008 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