Monomers
Allyl butyrate
Identifiers
IUPAC name
prop-2-enyl butanoate
InchI
InChI=1S/C7H12O2/c1-3-5-7(8)9-6-4-2/h4H,2-3,5-6H2,1H3
InchI Key
RMZIOVJHUJAAEY-UHFFFAOYSA-N
SMILES
CCCC(=O)OCC=C
Canonical SMILES
CCCC(=O)OCC=C
Isomeric SMILES
CCCC(=O)OCC=C
Resources
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C7H12O2
Heavy Atom Count
9
Molecular Weight
128.171
Exact Molecular Weight
128.0837
Valence Electrons
52
Radical Electrons
0
tPSA
26.3
MolLogP
1.5157
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
21 20 0 0 0 0 0 0 0 0999 V2000
3.7164 0.2350 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 0.4660 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -0.5163 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 -0.3397 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 0.5398 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0456 -1.1045 0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3586 -0.8929 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8597 0.4680 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 0.6353 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6701 -0.3361 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2778 -0.3713 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1962 1.2165 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 0.3919 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9665 1.4879 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4193 -0.3664 1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 -1.5702 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0002 -1.6255 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 -1.0818 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 1.3308 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3146 1.6461 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5216 -0.2126 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 7 1 0
7 8 1 0
8 9 2 3
1 10 1 0
1 11 1 0
1 12 1 0
2 13 1 0
2 14 1 0
3 15 1 0
3 16 1 0
7 17 1 0
7 18 1 0
8 19 1 0
9 20 1 0
9 21 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers