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
2.5390 0.1319 -1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2769 -0.5853 -0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5283 -0.9080 -1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9330 -0.8897 0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 -1.5604 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3306 -0.8621 0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2998 0.5923 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3932 1.2607 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3443 1.2242 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -0.0204 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -0.2459 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3016 -2.6318 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 -1.3671 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 1.1196 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3799 2.3334 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 0.7400 1.3187 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