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
0.5821 -1.4734 2.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0436 -1.1582 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 -2.0309 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 0.1684 1.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 0.4357 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0099 0.8090 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 1.0957 -2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2860 1.4746 -3.1800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 -0.9788 3.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6545 -1.2481 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4463 -2.5704 3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 0.3221 -0.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 0.8927 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5706 1.0011 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 1.6856 -4.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3440 1.5750 -2.9864 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