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
3.3932 0.3307 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 0.0438 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6354 -1.1172 -0.8399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9549 0.9814 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3653 0.6075 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 0.1301 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5170 -0.2472 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -0.7250 0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -0.3948 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6530 0.2976 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5606 1.3885 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7916 0.6979 -1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7947 0.0069 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8862 -0.1347 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 -1.0051 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 -0.8604 2.0190 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