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
-2.5037 -0.5522 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 -0.2047 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4712 0.6924 -1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1582 0.0469 -1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 -0.7427 -2.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6364 0.2493 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9041 -0.3803 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5038 0.0413 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 0.6557 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0778 0.3219 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 -0.7890 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 -1.4182 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7049 -1.1220 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5483 0.4251 -0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 1.6452 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6358 0.9411 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8501 -1.4633 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5379 0.0108 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9781 -0.1559 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1902 0.8510 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 0.9834 2.4077 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