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
-3.6988 -0.2624 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5326 0.0099 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -0.1634 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 0.1261 -0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 0.4616 -1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 0.0412 0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2112 0.3335 -0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5920 0.2058 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8815 -0.1368 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 -1.3589 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 0.0792 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 0.2618 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5905 1.0605 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 -0.6359 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1089 -1.2510 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 0.3890 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1102 -0.3908 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 1.3739 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3992 0.4201 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0904 -0.3500 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9013 -0.2132 1.1536 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