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
3.4073 0.2111 0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0164 -0.3192 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 -1.1488 1.1992 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0769 0.0726 -0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2218 -0.3658 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 0.2557 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 -0.2439 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 0.3852 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 -0.2067 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 0.0189 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 1.3160 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4365 -1.2489 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9474 1.1270 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7750 -1.1296 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2707 1.2546 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 0.0220 0.5538 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