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
3.6953 0.4988 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5211 -0.3499 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2122 0.4000 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 -0.4662 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 -1.6381 -0.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -0.0680 -0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2888 -0.9486 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6048 -0.3132 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7513 0.9410 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3635 1.3251 1.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3688 -0.1333 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2274 0.9086 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6602 -0.6124 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -1.3027 0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 0.7338 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2194 1.3350 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -1.8480 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0701 -1.1986 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4912 -0.8630 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8922 1.5456 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7140 1.4357 0.0002 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