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
-3.7618 0.2665 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 0.5030 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3745 -0.4626 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -0.2296 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3065 0.6585 -1.2714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0087 -1.0452 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -0.9391 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9480 0.3856 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 0.5382 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 0.7443 0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -0.8284 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 0.6729 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0831 1.5498 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 0.4581 -1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4074 -0.2969 1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7275 -1.5011 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -1.2321 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9187 -1.6943 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 1.3098 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4033 -0.3499 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4112 1.4926 1.0616 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