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
-2.9588 0.3797 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7500 -0.8137 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3468 -1.3223 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3675 -0.2801 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7690 0.8407 0.7493 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -0.5347 0.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 0.5389 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 0.1788 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0223 0.8759 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9522 1.3376 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 0.4701 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9441 0.3347 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 -0.4572 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4640 -1.6354 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2897 -1.6418 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1318 -2.2285 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6244 1.3682 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 0.8990 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7559 -0.6337 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6525 1.7065 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 0.6171 -0.6162 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