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
-3.1399 -0.3268 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 -0.5346 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4124 0.3072 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3146 -0.0712 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 -0.9715 -0.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9153 0.5212 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 0.1110 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1603 0.8378 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 0.2063 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1048 0.2162 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4528 0.2790 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3576 -1.3173 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4547 -1.6075 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4319 -0.2175 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0092 0.0585 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6762 1.3670 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -0.9697 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 0.3312 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1897 1.9129 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 0.7022 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 -0.8742 -0.1733 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