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
-4.1261 0.2787 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5312 -0.8528 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0382 -0.9740 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3549 0.2718 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1182 0.1994 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7366 0.3051 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1279 0.2328 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9273 0.0575 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2905 -0.0475 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 0.0233 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 -0.0144 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 0.0818 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8519 1.3394 -0.3524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6249 0.4989 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 1.2392 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1802 -0.0183 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7534 -0.6347 1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0375 -1.8013 -0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7854 -1.1400 -1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7075 -1.8852 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6750 0.4628 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 0.4458 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5175 0.3278 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9192 -0.1849 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4415 -0.0632 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -0.1529 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 0.2205 -2.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0758 0.0177 -1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 1.7668 -0.8354 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