Monomers
4-Phenyl-1-butene
Identifiers
IUPAC name
but-3-enylbenzene
InchI
InChI=1S/C10H12/c1-2-3-7-10-8-5-4-6-9-10/h2,4-6,8-9H,1,3,7H2
InchI Key
PBGVMIDTGGTBFS-UHFFFAOYSA-N
SMILES
C=CCCc1ccccc1
Canonical SMILES
C=CCCC1=CC=CC=C1
Isomeric SMILES
C=CCCC1=CC=CC=C1
Structures
2D Structure
3D Structure
Molecular Formula and Computed Descriptors
Molecular Formula
C10H12
Heavy Atom Count
10
Molecular Weight
132.206
Exact Molecular Weight
132.0939
Valence Electrons
52
Radical Electrons
0
tPSA
0.0
MolLogP
2.8052
H Bond Acceptors
0
H Bond Donors
0
Aliphatic Carbocycles
0
Aromatic Carbocycles
1
Aliphatic Heterocycles
0
Aromatic Heterocycles
0
Aliphatic Rings
0
Aromatic Rings
1
MOL File
RDKit 3D
22 22 0 0 0 0 0 0 0 0999 V2000
2.4594 1.2682 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5032 0.1836 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 -1.0821 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -1.2856 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5153 -0.4678 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -0.8364 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6182 -0.1541 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 0.9418 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 1.3245 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 0.6222 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0812 2.1247 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8469 1.3982 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2391 0.2334 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 -1.4326 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6071 -1.8552 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -2.3871 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1194 -1.0955 1.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1888 -1.6918 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 -0.4374 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8703 1.4989 -0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 2.1760 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2112 0.9542 1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
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
10 5 1 0
1 11 1 0
1 12 1 0
2 13 1 0
3 14 1 0
3 15 1 0
4 16 1 0
4 17 1 0
6 18 1 0
7 19 1 0
8 20 1 0
9 21 1 0
10 22 1 0
M END
Similar Monomers
Structure
Similarity
IUPAC name
MF
Copolymers