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
3.1289 1.1983 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 0.8487 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 1.2677 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9814 0.0543 0.9551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2195 -0.4832 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9247 -0.2728 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1774 -0.8394 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -1.3395 -0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9256 0.5265 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 2.2746 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0361 1.1543 1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6894 -1.0866 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 0.3372 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2932 -0.3141 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 -1.3342 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6313 -1.9919 0.2492 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