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
-3.4697 0.2778 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1948 -0.4956 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -1.7324 0.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 0.2002 0.2255 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2155 -0.4191 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 0.3354 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6064 -0.2701 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6572 0.4892 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8090 0.2654 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2605 -0.0929 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2990 1.3398 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3165 -1.4924 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2360 1.4143 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 -1.3655 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -0.0034 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5642 1.5492 -0.4053 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