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
-3.8854 -0.0856 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5884 0.0685 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3928 -0.2322 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1351 -0.0669 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2262 0.2878 -1.5391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -0.2961 0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -0.1028 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 -0.3547 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 0.6166 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 0.3202 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6640 0.5006 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 -1.1720 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5212 1.1318 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6045 -0.6298 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4128 -1.3123 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 0.4408 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 0.9266 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0718 -0.8033 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7358 -1.3306 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 1.5796 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3703 0.5137 0.6265 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