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
-4.4225 0.0281 0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4747 0.6682 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 0.2076 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0925 0.8286 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2441 0.3254 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7903 -0.6718 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0239 -1.1928 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -0.7400 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2505 0.2483 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 0.7871 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 -1.3483 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9143 -1.0006 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 2.2170 -0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8413 -0.2076 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2929 0.6770 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7296 -0.9505 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7194 0.3982 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 1.7804 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7859 0.4073 1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -0.8909 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3498 0.4889 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2159 -1.0641 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 -1.9695 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 0.6203 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5898 1.5692 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4586 -2.1398 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8777 -1.4641 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6264 -0.2330 1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6181 2.6216 -0.2134 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