Monomers
1,3-Butadienyl acetate
Identifiers
IUPAC name
buta-1,3-dienyl acetate
InchI
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
InchI Key
NMQQBXHZBNUXGJ-UHFFFAOYSA-N
SMILES
CC(=O)OC=CC=C
Canonical SMILES
CC(=O)OC=CC=C
Isomeric SMILES
CC(=O)OC=CC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C6H8O2
Heavy Atom Count
8
Molecular Weight
112.128
Exact Molecular Weight
112.0524
Valence Electrons
44
Radical Electrons
0
tPSA
26.3
MolLogP
1.2492
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
16 15 0 0 0 0 0 0 0 0999 V2000
2.9811 0.5988 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7643 -0.1575 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -0.3398 -1.5352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9006 -0.6456 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2812 -1.3771 0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 -0.7431 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 -0.0216 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 1.3380 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8101 1.6726 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8854 0.2464 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 0.5166 1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1182 -2.4569 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0153 -1.9555 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 -0.3808 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 1.8652 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5287 1.8403 0.3227 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 2 3
6 7 1 0
7 8 2 3
1 9 1 0
1 10 1 0
1 11 1 0
5 12 1 0
6 13 1 0
7 14 1 0
8 15 1 0
8 16 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers