Methylcyclohexane
PubChem CID: 7962
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| Compound Synonyms | METHYLCYCLOHEXANE, 108-87-2, Hexahydrotoluene, Cyclohexane, methyl-, Cyclohexylmethane, Toluene hexahydride, Hexahydroxytoluene, Sextone B, Toluene, hexahydro-, methyl cyclohexane, Metylocykloheksan, methyl-cyclohexane, HSDB 98, NSC 9391, UNII-H5WXT3SV31, EINECS 203-624-3, H5WXT3SV31, DTXSID0047749, AI3-18132, NSC-9391, DTXCID4027733, CHEBI:165745, EC 203-624-3, Metylocykloheksan [Polish], METHYLCYCLOHEXANE (USP-RS), METHYLCYCLOHEXANE [USP-RS], UN2296, MFCD00001497, methycyclohexane, 1-methylcyclohexane, 2-methylcyclohexane, MCHX, Methylcyclohexane, 99%, TOLUENE, HEXAHYDRO, WLN: L6TJ A1, METHYLCYCLOHEXANE [MI], METHYLCYCLOHEXANE [HSDB], NSC9391, Tox21_303867, LMFA11000660, Methylcyclohexane, analytical standard, Methylcyclohexane, anhydrous, >=99%, AKOS015842776, UN 2296, Methylcyclohexane, ReagentPlus(R), 99%, NCGC00357267-01, CAS-108-87-2, FM143933, M0190, M0244, M0627, NS00002209, Methylcyclohexane 1000 microg/mL in Methanol, Methylcyclohexane [UN2296] [Flammable liquid], Methylcyclohexane 100 microg/mL in Acetonitrile, Methylcyclohexane, spectrophotometric grade, 99%, A801936, Q419330, InChI=1/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H, Methylcyclohexane, purum, absolute, over molecular sieve (H2O <=0.005%), >=98.0% (GC), 203-624-3 |
|---|---|
| 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 | Hydrocarbons |
| Deep Smiles | CCCCCCC6 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Methylcyclohexane is a member of the class of compounds known as cycloalkanes. Cycloalkanes are saturated monocyclic hydrocarbons (with or without side chains). Thus, methylcyclohexane is considered to be a hydrocarbon lipid molecule. Methylcyclohexane can be found in garden tomato (variety) and papaya, which makes methylcyclohexane a potential biomarker for the consumption of these food products. Methylcyclohexane is an organic compound with the molecular formula is CH3C6H11. Classified as saturated hydrocarbon, it is a colourless liquid with a faint odor. Methylcyclohexane is used as a solvent. It is mainly converted in naphtha reformers to toluene . |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 42.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methylcyclohexane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | UAEPNZWRGJTJPN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Synonyms | Cyclohexane, methyl-, Cyclohexylmethane, Hexahydrotoluene, Hexahydroxytoluene, Methylcyclohexane, Metylocykloheksan, Sextone b, Toluene hexahydride, Toluene, hexahydro-, methylcyclohexane |
| Esol Class | Soluble |
| Compound Name | Methylcyclohexane |
| Exact Mass | 98.1096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 98.1096 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 98.19 |
| 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/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3 |
| Smiles | CC1CCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aloysia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.981593 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 3. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975 - 4. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 6. Outgoing r'ship
FOUND_INto/from Lantana Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699181 - 7. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167