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
-3.5619 0.1007 -0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0986 0.3484 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -0.9508 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 -0.7479 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 -1.7539 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 0.4782 0.3468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 0.6558 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9172 -0.1037 -0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 0.5373 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8986 -0.6502 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7657 -0.3561 -1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1602 1.0292 -0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6121 0.8843 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 1.0325 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6166 -1.6667 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 -1.3639 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 1.7450 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3028 0.3306 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8457 -1.1795 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 0.0137 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8712 1.6170 -1.1384 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