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
3.3173 -0.2898 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0375 -0.2812 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 -1.0969 0.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1033 0.6645 -0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 0.8227 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 0.1953 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 0.3273 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 -0.3323 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 -0.7496 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -0.8006 -1.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6070 0.7742 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2436 1.4597 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0464 -0.4407 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 0.9551 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3823 -0.9730 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 -0.2346 0.2159 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