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
-3.7495 -0.3203 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4227 0.3975 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -0.6428 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0102 -0.0010 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4445 0.4703 1.4591 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8388 0.1272 -0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 0.7407 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0498 0.0900 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1856 -0.3954 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2884 -0.1052 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -1.4318 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3503 0.0077 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3165 0.9866 -0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 1.1277 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5228 -1.2441 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 -1.2601 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5646 0.8912 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9183 1.7728 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8282 0.0041 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9299 -0.8918 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4299 -0.3235 -1.3250 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