m-Cymene
PubChem CID: 10812
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| Compound Synonyms | M-CYMENE, 535-77-3, 1-Isopropyl-3-methylbenzene, 3-Isopropyltoluene, m-Isopropyltoluene, m-Cymol, m-Methylisopropylbenzene, beta-Cymene, 1-Methyl-3-isopropylbenzene, Benzene, 1-methyl-3-(1-methylethyl)-, 1-Methyl-3-(1-methylethyl)benzene, 1-methyl-3-propan-2-ylbenzene, meta-cymene, NSC 73975, HSDB 3428, .beta.-Cymene, EINECS 208-617-9, 3-Methyl-1-isopropylbenzene, UNII-10ZH8R921S, BRN 1851357, 10ZH8R921S, NSC-73975, CYMENE, M-, 1-Methyl-3-(1-methylethyl)-benzene, DTXSID2060206, 4-05-00-01058 (Beilstein Handbook Reference), MFCD00008891, m-cymene [UN2046] [Flammable liquid], m-Cymene, 99%, 3-Methylisopropylbenzene, m-cymene [UN2046] [Flammable liquid], M-CYMENE [HSDB], M-CYMENE [MI], m-Mentha-1,3,5-triene, m-Cymene, analytical standard, 1-Methyl-3-isopropyl benzene, DTXCID9041449, 1-methyl-3-(propan-2-yl)benzene, NSC73975, 1-methyl-3-(1-methylethyl) benzene, AKOS005110997, 1-Methyl-3-(1-methylethyl)benzene, 9CI, C0798, CS-0331846, NS00020834, T71023, Q27251197, 208-617-9 |
|---|---|
| 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 | Ccccccc6)CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Present in oil of Ribes nigrum (blackcurrant). 1-Isopropyl-3-methylbenzene is found in sweet basil, fruits, and blackcurrant. |
| 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-3-propan-2-ylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.0 |
| Superclass | Benzenoids |
| Subclass | Cumenes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCYJPXQACVEIOS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -3.828 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 3.735 |
| Synonyms | &beta, -cymene, 1-Methyl-3-(1-methylethyl)-benzene, 1-Methyl-3-(1-methylethyl)benzene, 1-Methyl-3-(1-methylethyl)benzene, 9CI, 1-Methyl-3-isopropylbenzene, 3-Isopropyltoluene, 3-methyl-1-isopropylbenzene, Benzene, 1-methyl-3-(1-methylethyl)-, Beta-cymene, m-Cymene, M-cymene [un2046] [flammable Liquid], m-Cymol, m-Isopropyltoluene, m-Mentha-1,3,5-triene, M-methylisopropylbenzene, Meta-cymene, 1-Methyl-3-(1-methylethyl)benzene, 9ci, 3-Methyl-1-isopropylbenzene, beta-Cymene, m-Methylisopropylbenzene, beta-cymene, cymene, beta-, cymenene (meta), m-cymene, meta-cymenene, β-cymene |
| Substituent Name | Nitrotoluene, Phenylpropane, Cumene, Toluene, Hydrocarbon, Aromatic homomonocyclic compound |
| Esol Class | Soluble |
| Compound Name | m-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 | -3.8851763999999998 |
| Inchi | InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3 |
| Smiles | CC1=CC(=CC=C1)C(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
FOUND_INto/from Acinos Alpinus (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<55::aid-ffj784>3.0.co;2-q - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Aralia Continentalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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