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
3.6554 0.1184 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 -0.0033 0.8266 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3716 -0.1418 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0705 -0.2690 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5731 -0.2640 1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -0.4034 -1.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3132 -0.5297 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 0.5948 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6173 0.4166 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 0.6492 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 0.6713 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -0.8514 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 -0.8021 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 0.9620 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5536 0.7537 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7271 -1.0738 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 -1.4851 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7759 -0.6206 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 1.5901 -0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1063 1.2476 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 -0.5594 1.2465 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