3-Vinyltoluene
PubChem CID: 7529
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| Compound Synonyms | 3-Methylstyrene, 100-80-1, 1-Methyl-3-vinylbenzene, 3-Vinyltoluene, m-Vinyltoluene, 1-Ethenyl-3-methylbenzene, Benzene, 1-ethenyl-3-methyl-, M-METHYLSTYRENE, Styrene, m-methyl-, m-Methyl styrene, m-vinyl toluene, EINECS 202-889-2, FFK4I9430G, 3-Ethenylmethylbenzene, DTXSID9051454, METAMETHYL STYRENE, METHYLSTYRENE, M-, DTXCID201436, HSDB 8450, Benzene, 1-ethenyl-3(or 4)-methyl-, 3-Methylstyrene (stabilized with TBC), 1-Methyl-3-ethenylbenzene, Vinyl toluene (65-71% m- and 32-35% p-), meta-Methylstyrene, UNII-FFK4I9430G, mMethylstyrene, mVinyltoluene, 3methylstyrene, mMethyl styrene, metaMethylstyrene, m-methyl-styrene, 3-vinyl toluene, Styrene, mmethyl, 1Methyl3vinylbenzene, MFCD00008617, 1Ethenyl3methylbenzene, Benzene, 1ethenyl3methyl, DSSTox_CID_1436, 1-ethenyl-3-methyl-benzene, DSSTox_RID_78088, DSSTox_GSID_26292, CHEMBL1381662, JZHGRUMIRATHIU-UHFFFAOYSA-, Tox21_200186, Tox21_303890, BBL103758, STL557568, AKOS009156836, NCGC00091079-01, NCGC00091079-02, NCGC00257740-01, NCGC00357147-01, AS-47795, CAS-100-80-1, CAS-25013-15-4, CS-0110437, M0260, NS00003045, F16162, Q2675854, InChI=1/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3, 3-Methylstyrene, 99%, contains 0.1% 3,5-di-tert-butylcatechol as inhibitor, 202-889-2 |
|---|---|
| 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 |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.2 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-ethenyl-3-methylbenzene |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JZHGRUMIRATHIU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-methylstyrene |
| Esol Class | Soluble |
| Functional Groups | cC=C |
| Compound Name | 3-Vinyltoluene |
| 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 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 |
| Smiles | CC1=CC(=CC=C1)C=C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1563