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
-4.1246 -0.1788 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 0.7513 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 0.8352 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3242 -0.4805 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -0.3829 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7012 0.8335 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 0.9337 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9152 -0.1653 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -1.3912 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9412 -1.4750 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 -0.1420 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9974 0.9667 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 -1.4418 0.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1438 0.1819 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 -0.2178 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 -1.1840 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 0.3276 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9867 1.7584 -0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 1.2158 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 1.6343 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -0.7341 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 1.7862 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5173 1.9089 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 -2.3082 -0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5251 -2.4520 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 -1.0680 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 1.8961 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 0.9435 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -2.3516 0.1893 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