4-Methylstyrene
PubChem CID: 12161
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| Compound Synonyms | 4-Methylstyrene, 622-97-9, P-Methylstyrene, 1-Methyl-4-vinylbenzene, 1-Ethenyl-4-methylbenzene, 4-VINYLTOLUENE, Methylstyrene, p-Vinyltoluene, Benzene, 1-ethenyl-4-methyl-, 1-p-Tolylethene, Styrene, p-methyl-, p-Methyl styrene, 1319-73-9, para-Methylstyrene, poly(4-methyl styrene), p-Methylstyrene, stabilized, HJ7H0G60Q0, DTXSID3020889, DTXCID10889, 4-Methylsytrene (stabilized with TBC), CAS-622-97-9, CCRIS 3488, HSDB 6503, EINECS 210-762-8, BRN 1209317, UNII-HJ7H0G60Q0, p-Methyl-styrene, paramethyl styrene, (4-Tolyl)ethene, MFCD00008621, p-MS, METHYLSTYRENE, P-, 4-05-00-01369 (Beilstein Handbook Reference), 4-VINYLTOLUENE [HSDB], 1-(4-Methylphenyl)-1-ethene, CHEMBL3187064, CHEBI:173312, EINECS 215-292-7, Tox21_202394, Tox21_302751, Benzene, ethenyl-, monomethyl deriv., AKOS009031478, 4-Methylstyrene (stabilized with TBC), NCGC00249220-01, NCGC00256510-01, NCGC00259943-01, M0428, NS00019678, EN300-20627, Q2497958, F0001-1664, Z104479340, 1-Methyl-4-vinylbenzene contains 3,5-di-tert-butylcatechol as inhibitor, 4-Methylstyrene, 96%, contains 3,5-di-tert-butylcatechol as inhibitor, InChI=1/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H, 4-Methylstyrene, >=99.0%, contains ~0.005% 4-tert-butylcatechol as inhibitor, 54193-24-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | C=Ccccccc6))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | P-methylstyrene, also known as 4-vinyltoluene or 1-ethenyl-4-methylbenzene, is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. P-methylstyrene can be found in guava, which makes P-methylstyrene a potential biomarker for the consumption of this food product. α-Methylstyrene (AMS) is a chemical intermediate used in the manufacture of plasticizers, resins and polymers. It is a co-product formed in a variation of the cumene process. The homopolymer obtained from this monomer, poly(α-methylstyrene), is unstable, being characterized by a low ceiling temperature . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-4-methylbenzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Superclass | Benzenoids |
| Subclass | Styrenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JLBJTVDPSNHSKJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | liquid |
| Synonyms | 1-Ethenyl-4-methyl benzene, 1-ethenyl-4-methylbenzene, 1-Methyl-4-vinylbenzene, 1-p-Tolylethene, 4-Methylstyrene, 4-Vinyltoluene, Benzene, 1-ethenyl-4-methyl-, Benzene, ethenyl-, monomethyl deriv., Methyl styrene, Methylstyrene, Methylstyrene, mixed isomers, P-methyl styrene, P-methylstyrene, P-vinyltoluene, Para-methylstyrene, Poly(4-methylstyrene), Styrene, p-methyl-, 1-Ethenyl-4-methylbenzene, 4-Ethenylmethylbenzene, (4-Methylphenyl)ethene, (4-Tolyl)ethene, 1-(4-Methylphenyl)-1-ethene, 1-Vinyl-4-methylbenzene, 4-Methylvinylbenzene, PMS, p-Methylstyrene, p-Tolylethylene, p-Vinyltoluene, p-dimethylstyrene |
| Esol Class | Soluble |
| Functional Groups | cC=C |
| Compound Name | 4-Methylstyrene |
| Kingdom | Organic compounds |
| Exact Mass | 118.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.078 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 118.18 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H10/c1-3-9-6-4-8(2)5-7-9/h3-7H,1H2,2H3 |
| Smiles | CC1=CC=C(C=C1)C=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Styrenes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697981 - 2. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all