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
3.4064 0.0630 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 0.3605 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 1.5155 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1639 -0.5502 0.6915 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -0.2178 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 -0.3701 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5085 -0.0101 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5567 -0.1573 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 0.0357 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0623 0.8637 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 -0.9254 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 0.1775 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0628 -0.7612 -0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6460 0.3855 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 0.1344 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 -0.5437 -1.1408 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