o-Cymene
PubChem CID: 10703
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| Compound Synonyms | O-CYMENE, 2-Isopropyltoluene, 527-84-4, o-Cymol, 1-Isopropyl-2-methylbenzene, o-Isopropyltoluene, CYMENE, ORTHO, 1-methyl-2-propan-2-ylbenzene, 1-Methyl-2-isopropylbenzene, 1-Methyl-2-(1-methylethyl)benzene, ortho-cymene, 1-Methyl-2-isopropylbenzol, Benzene, methyl(1-methylethyl)-, Benzene, 1-methyl-2-(1-methylethyl)-, HSDB 3427, EINECS 208-426-0, NSC 73976, BRN 1850838, UNII-2T13HF3266, NSC-73976, 2T13HF3266, 1-methyl,2-n-isopropylbenzene, 25155-15-1, 1-(1-methylethyl)-2-methylbenzene, 4-05-00-01057 (Beilstein Handbook Reference), 1-Methyl-2-(1-methylethyl)-benzene, 2-Isopropyltoluene 100 microg/mL in Acetonitrile, isopropyl toluene, cymene (ortho-), MFCD00008888, o-Cymene, 98%, 2-Methylisopropylbenzene, O-ISOPROPELTOLUENE, O-CYMENE [MI], O-Mentha-1,3,5-triene, DTXSID1052165, CHEBI:89263, 1-methyl-2-(propan-2-yl)benzene, NSC73976, AKOS015840505, UN 2046, BS-52939, 1-Methyl-2-(1-methylethyl)benzene, 9CI, o-Cymene [UN2046] [Flammable liquid], CS-0368263, NS00010825, T71005, Q27161449, 208-426-0 |
|---|---|
| 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 | Menthane monoterpenoids |
| Deep Smiles | CCcccccc6C)))))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Isolated from Citrus aurantium (Seville orange). 1-Isopropyl-2-methylbenzene is found in citrus. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cumenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-propan-2-ylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.4 |
| Superclass | Benzenoids |
| Subclass | Cumenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWRCMNKATXZARA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.653 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 3.928 |
| Synonyms | 1-(1-methylethyl)-2-methylbenzene, 1-Methyl-2-(1-methylethyl)-benzene, 1-Methyl-2-(1-methylethyl)benzene, 9CI, 1-Methyl-2-isopropylbenzene, 1-Methyl-2-isopropylbenzol, 1-methyl,2-n-isopropylbenzene, 2-Isopropyltoluene, Benzene, 1-methyl-2-(1-methylethyl)-, Cymene, ortho, o-Cymene, o-Cymol, o-Isopropyltoluene, o-Mentha-1,3,5-triene, Ortho-cymene, 1-(1-Methylethyl)-2-methylbenzene, 1-Methyl,2-N-isopropylbenzene, 1-Methyl-2-(1-methylethyl)benzene, 9ci, O-Cymene, O-Cymol, O-Isopropyltoluene, O-Mentha-1,3,5-triene, ortho-Cymene, ortho-Cymol, 0-cymene, 2-isopropyltoluene, cymene (ortho), cymene,o-, o-cimene, o-cymene, o-cymene c, o-cymene, ocymene, ο-cymene |
| Substituent Name | Nitrotoluene, Phenylpropane, Cumene, Toluene, Hydrocarbon, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Compound Name | o-Cymene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 134.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 134.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 134.22 |
| 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 |
| Esol | -3.8095763999999996 |
| Inchi | InChI=1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3 |
| Smiles | CC1=CC=CC=C1C(C)C |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cumenes |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
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FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 125. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 126. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 127. Outgoing r'ship
FOUND_INto/from Zingiber Zerumbet (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712114 - 128. Outgoing r'ship
FOUND_INto/from Ziziphora Clinopodioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643565