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
3.3191 0.5805 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 0.0858 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8369 -1.1793 0.2483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 0.8542 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2832 0.3152 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1956 0.1214 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4792 -0.4361 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4458 -0.6551 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4728 1.6517 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 -0.0164 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 0.4195 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4900 0.0595 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9951 0.3732 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 -0.6850 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 -0.4170 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3678 -1.0721 -0.0137 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