Monomers
1-(4-Vinylphenyl)-1-butanol
Identifiers
IUPAC name
1-(4-ethenylphenyl)butan-1-ol
InchI
InChI=1S/C12H16O/c1-3-5-12(13)11-8-6-10(4-2)7-9-11/h4,6-9,12-13H,2-3,5H2,1H3
InchI Key
LAKSAUHDKCJSLP-UHFFFAOYSA-N
SMILES
CCCC(c1ccc(cc1)C=C)O
Canonical SMILES
CCCC(C1=CC=C(C=C1)C=C)O
Isomeric SMILES
CCCC(C1=CC=C(C=C1)C=C)O
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C12H16O
Heavy Atom Count
13
Molecular Weight
176.259
Exact Molecular Weight
176.1201
Valence Electrons
70
Radical Electrons
0
tPSA
20.23
MolLogP
3.1631
H Bond Acceptors
1
H Bond Donors
1
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
29 29 0 0 0 0 0 0 0 0999 V2000
-3.6080 -1.1341 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 -0.1684 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 0.4741 0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1829 1.4532 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1046 0.7965 0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 0.0678 1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -0.5592 1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5489 -0.4554 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 0.2682 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6902 0.9027 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8179 -1.1251 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 -1.0510 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1063 2.0922 2.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 -1.5376 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 -0.5579 -0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -1.9856 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5306 -0.7859 -0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6164 0.5892 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 -0.3252 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2754 1.0659 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3963 2.2257 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2981 -0.0365 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 -1.1191 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 0.3817 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2449 1.4562 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 -1.6870 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -1.5723 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -0.5338 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 2.8608 2.0480 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 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
8 11 1 0
11 12 2 3
4 13 1 0
10 5 1 0
1 14 1 0
1 15 1 0
1 16 1 0
2 17 1 0
2 18 1 0
3 19 1 0
3 20 1 0
4 21 1 0
6 22 1 0
7 23 1 0
9 24 1 0
10 25 1 0
11 26 1 0
12 27 1 0
12 28 1 0
13 29 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers