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
-3.5618 0.7268 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 0.0746 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4489 -0.0491 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1470 -0.7085 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -1.8661 1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8679 -0.1581 0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 -0.7512 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9832 0.1129 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1553 0.5445 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 -0.0202 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8474 1.4400 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4892 1.3126 1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7111 0.7748 -0.8986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 -0.9169 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0765 -0.6571 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3790 0.9601 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6134 -0.8601 0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0136 -1.7792 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6707 0.4099 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4659 0.2384 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8003 1.1721 -1.1553 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