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
-2.8224 0.8601 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 -0.1008 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 -0.5378 -1.2508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -0.5293 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1263 -1.4208 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3656 -1.0399 0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 0.3490 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9982 0.7010 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0121 1.4328 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 0.2516 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7012 1.5091 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 -2.4702 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1416 -1.7924 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 1.1324 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3057 1.7220 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7717 -0.0667 0.1211 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