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
3.3668 0.0453 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8789 -0.0439 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4877 -0.5220 -1.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 0.4032 0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 0.3947 0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 -0.0214 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5184 0.0822 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3343 -0.3437 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 -0.6979 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6351 1.0654 0.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9231 -0.1800 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 0.8021 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7328 -0.4342 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9048 0.4945 1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9574 -0.7532 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4143 -0.2911 -0.6289 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