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
0.7213 1.1622 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 0.4282 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8491 0.8395 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3330 -0.7478 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6139 -1.4136 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0279 -1.1628 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0816 -0.1737 1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7385 0.0954 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 0.6594 -3.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3601 1.3120 -2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 2.1532 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4019 -2.1521 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 -1.7163 2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 0.3714 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 0.8107 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4605 -0.4655 3.2967 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