Monomers
2-Methylallyl acetate
Identifiers
IUPAC name
2-methylprop-2-enyl acetate
InchI
InChI=1S/C6H10O2/c1-5(2)4-8-6(3)7/h1,4H2,2-3H3
InchI Key
IVKYUXHYUAMPMT-UHFFFAOYSA-N
SMILES
CC(=O)OCC(=C)C
Canonical SMILES
CC(=C)COC(=O)C
Isomeric SMILES
CC(=C)COC(=O)C
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H10O2
Heavy Atom Count
8
Molecular Weight
114.144
Exact Molecular Weight
114.0681
Valence Electrons
46
Radical Electrons
0
tPSA
26.3
MolLogP
1.1256
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
18 17 0 0 0 0 0 0 0 0999 V2000
1.1603 2.6498 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 1.1766 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7244 0.3246 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3258 0.7000 -1.0532 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6019 -0.7065 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5270 -1.2314 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3514 -2.1697 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 -0.7097 1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6753 3.2020 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7872 3.0775 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2622 2.7551 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5640 -0.8733 -1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1666 -1.2046 -1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 -2.5952 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0242 -2.5690 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7453 0.3356 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9483 -0.7841 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3343 -1.3776 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
2 4 1 0
4 5 1 0
5 6 1 0
6 7 2 3
6 8 1 0
1 9 1 0
1 10 1 0
1 11 1 0
5 12 1 0
5 13 1 0
7 14 1 0
7 15 1 0
8 16 1 0
8 17 1 0
8 18 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers