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
3.3860 0.3008 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9201 0.5235 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 1.5951 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9912 -0.3929 0.9296 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3803 -0.1252 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -0.4580 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5243 -0.1585 -0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2674 -0.4907 -1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9373 1.0700 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 -0.6981 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.3117 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8786 0.3815 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6624 -0.9541 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 0.3520 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8600 -0.9923 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3153 -0.2649 -1.2275 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