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
3.5018 -0.3321 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 -0.7730 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8762 -1.9466 0.7758 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 0.0186 0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3001 -0.3698 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2439 0.5110 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 0.1726 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5608 1.0519 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5992 0.7601 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8613 -0.3945 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 -0.8713 0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 -1.3504 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 1.5118 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 -0.8102 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 2.0274 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6153 0.7944 -0.3511 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