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
-3.1344 0.0461 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7770 -0.5519 -0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 -1.0241 -0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3836 0.0968 -0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 1.2762 -0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9813 -0.1401 -0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9595 0.8527 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 0.1863 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1680 0.1778 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1709 -0.2439 1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1009 1.1505 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4596 -0.3336 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 0.1079 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4097 -1.4710 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 -1.3753 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1234 -1.7971 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 1.3424 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 1.6623 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -0.3167 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1312 -0.3036 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 0.6585 1.6304 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