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
3.7060 0.4103 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 -0.1679 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3671 0.4224 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0452 -0.1955 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1550 -1.0817 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 0.1220 -1.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 -0.4993 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8664 -0.2664 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0156 0.3528 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 1.3983 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 0.4519 -0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -0.3135 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4109 -1.2690 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8776 -0.0650 1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7989 0.1845 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 1.5363 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2699 -1.5959 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9952 -0.0713 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 -0.6014 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 0.5579 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 0.6902 -0.3927 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