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
-3.7829 0.3135 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4623 -0.0179 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4418 -0.3791 -0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1310 -0.7139 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0308 -1.8645 0.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9600 0.1305 -0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 -0.2511 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 0.8262 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3262 0.6066 -0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 1.4207 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 -0.1564 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6500 -0.0892 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 -0.9237 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 0.7926 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 0.4216 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 -1.2914 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 -0.5699 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5615 -1.1111 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 1.8029 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0611 1.3857 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5407 -0.3322 -0.6856 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