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
3.3974 -0.2676 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9571 -0.4646 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4167 -1.5747 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 0.5113 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1807 0.2441 -0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1419 0.4642 0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5115 0.1655 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 0.3719 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 -0.0715 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8729 0.4988 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 -1.2331 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -0.1721 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9083 0.8694 1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 -0.2428 -1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3972 0.7758 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5066 0.1255 0.2308 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