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
3.3739 0.3100 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8834 0.3433 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3139 1.1916 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 -0.6145 -0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1686 -0.8304 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 -0.1074 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4922 -0.4351 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4090 0.2746 0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7598 1.3230 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8238 -0.4316 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 0.0297 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5855 -1.6865 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 0.7450 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7635 -1.2834 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 1.1282 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4521 0.0434 0.4447 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