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
3.6669 -0.2617 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 -0.0697 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4028 0.3623 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 0.5409 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4667 1.6424 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7710 -0.5912 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1104 -0.5114 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 0.3547 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9774 -0.1230 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7076 -1.1362 0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 0.6680 0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 -0.4009 -1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1254 0.7038 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8024 -1.0415 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8190 1.2948 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 -0.4554 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -1.5339 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -0.1935 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 1.4026 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 -1.1530 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5859 0.5017 1.7085 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