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
-3.7289 0.2285 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 -0.4265 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3464 0.5929 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0050 -0.0161 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1335 -1.2409 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1168 0.6785 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4070 0.0840 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 -0.4802 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9781 -0.0494 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 1.2113 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0963 0.4773 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 -0.4615 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0797 -0.9177 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4837 -1.2518 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6496 0.9317 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3806 1.4514 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 0.8737 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3988 -0.7155 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 -1.2512 -0.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3405 -0.4484 -1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5969 0.7300 -0.4370 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