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
-2.9345 0.4418 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 0.7512 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5034 -0.1719 0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 -0.2725 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 0.3905 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8032 -1.0905 0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 -1.1747 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7314 0.1092 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9405 0.2651 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9538 -0.0156 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 -0.1867 -1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0263 1.4123 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3943 0.7623 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0775 1.7969 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9329 -1.2158 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 0.1077 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6677 -1.9030 0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8707 -1.6026 -1.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 0.9526 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 1.2064 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 -0.5627 0.7635 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