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
1.8547 2.5561 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1262 1.6521 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6537 1.3363 -0.7587 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1239 1.1242 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 0.2790 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6913 -1.0277 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4459 -1.8135 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3832 -3.1364 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 2.4886 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 2.3836 2.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 3.5999 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 0.7421 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 -1.5737 0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0770 -1.2885 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7485 -3.6474 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 -3.6747 -1.9780 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