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Cumene

PubChem CID: 7406

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Compound Synonyms CUMENE, Isopropylbenzene, 98-82-8, 2-Phenylpropane, (1-Methylethyl)benzene, Cumol, Benzene, (1-methylethyl)-, Isopropylbenzol, Cumeen, Isopropilbenzene, Isopropylbenzeen, 2-Fenilpropano, 2-Fenyl-propaan, Isopropyl-benzol, Benzene, isopropyl, Propane, 2-phenyl, (propan-2-yl)benzene, Propan-2-ylbenzene, RCRA waste number U055, i-propylbenzene, (Methylethyl)benzene, NSC 8776, Isopropylbenzen, HSDB 172, ISOPROPYL BENZENE, EINECS 202-704-5, UNII-8Q54S3XE7K, Benzene, isopropyl-, 8Q54S3XE7K, CCRIS 9455, Propane, 2-phenyl-, DTXSID1021827, CHEBI:34656, AI3-04630, NSC-8776, MFCD00008881, DTXCID101827, EC 202-704-5, 101316-43-2, CUMENE (IARC), CUMENE [IARC], CUMENE (USP-RS), CUMENE [USP-RS], Cumeen [Dutch], Phenol bottoms, Isopropylbenzeen [Dutch], isopropyl-benzene, 2-Fenilpropano [Italian], 2-Fenyl-propaan [Dutch], Isopropyl-benzol [German], Isopropilbenzene [Italian], 2-Phenyl propane, 4-isopropylbenzene, Isopropylbenzene Solution in Methanol, 1000ug/mL, (1-methylethyl)-benzene, Benzene, 1-methylethyl-, UN1918, RCRA waste no. U055, cumen, (1-methylethyl)benzene (cumene), 2-phenyl-propane, I-Propyl-Benzene, Benzene, i-propyl-, Propane-2-yl-benzene, 1-Methylethyl-Benzene, Benzene,isopropyl cumol, Cumene, 98%, Isopropyl-benzol(german), CUMENE [HSDB], CUMENE [MI], Iso-propylbenzene (cumene), 1-Methylethylbenzene, 9CI, Cumene, analytical standard, Isopropylbenzene [UN1918] [Flammable liquid], CUMENE (CUMENE HYDROPEROXIDE (80-15-9)), MLS002454396, BIDD:ER0700, CHEMBL1398949, BENZENE,ISOPROPYL CUMOL, NSC8776, WLN: 1Y1 & R, HMS3039J15, EAA01954, Tox21_202503, STL282733, AKOS000269066, UN 1918, CAS-98-82-8, MSK000664-1000M, NCGC00091155-01, NCGC00260052-01, SMR001372007, Cumene, PESTANAL(R), analytical standard, Isopropylbenzene 10 microg/mL in Methanol, DB-370622, Isopropylbenzene 100 microg/mL in Methanol, 1ST000664-1000M, NS00005736, S0652, EN300-19973, Isopropylbenzene [UN1918] [Flammable liquid], A858512, Q410107, F0001-2320, Cumene, United States Pharmacopeia (USP) Reference Standard, InChI=1/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H, Cumene, Pharmaceutical Secondary Standard, Certified Reference Material, 202-704-5
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, Monocyclic monoterpenoids
Deep Smiles CCcccccc6))))))C
Heavy Atom Count 9.0
Classyfire Class Benzene and substituted derivatives
Description Trace constituent of ginger oil (Zingiber officinale) Cumene is the common name for isopropylbenzene, an organic compound that is an aromatic hydrocarbon. It is a constituent of crude oil and refined fuels. It is a flammable colorless liquid that has a boiling point of 152 °C. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone. Isopropylbenzene is found in many foods, some of which are ceylon cinnamon, herbs and spices, cumin, and ginger.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Cumenes
Isotope Atom Count 0.0
Molecular Complexity 68.1
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q12809, P27695, P04792, P05412
Iupac Name cumene
Prediction Hob 1.0
Class Benzene and substituted derivatives
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 3.7
Superclass Benzenoids
Subclass Cumenes
Gsk 4 400 Rule True
Molecular Formula C9H12
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 0.0
Inchi Key RWGFKTVRMDUZSP-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.3333333333333333
Logs -3.218
Rotatable Bond Count 1.0
State Liquid
Logd 3.417
Synonyms (1-Methylethyl)-benzene, (1-Methylethyl)benzene, (1-methylethyl)benzene (cumene), (methylethyl)benzene, (propan-2-yl)benzene, 1-Methylethyl-benzene, 1-Methylethylbenzene, 9CI, 2-Fenilpropano, 2-Fenyl-propaan, 2-Phenyl-propane, 2-Phenylpropane, Benzene, (1-methylethyl)-, Benzene, (1-methylethyl)-, oxidized, polyphenyl residues, Benzene, (1-methylethyl)-, oxidized, sulfurized by-products, Benzene, 1-methylethyl-, Benzene, I-propyl-, Benzene, isopropyl, Benzene, isopropyl-, Benzene,isopropyl cumol, Cumeen, Cumene, CUMENE (CUMENE HYDROPEROXIDE (80-15-9)), Cumol, I-propyl-benzene, I-propylbenzene, Iso-propylbenzene (cumene), Isopropilbenzene, Isopropyl-benzene, Isopropyl-benzol, Isopropyl-benzol(german), Isopropylbenzeen, Isopropylbenzen, Isopropylbenzene [UN1918] [Flammable liquid], Isopropylbenzol, Oxidized cumene polyphenyl residues, Phenol bottoms, Polyphenyl residue, Propane, 2-phenyl, Propane, 2-phenyl-, Sulfurized BY-product of cumene oxidation, (1-Methylethyl)benzene (cumene), (Methylethyl)benzene, (Propan-2-yl)benzene, 1-Methylethylbenzene, 9ci, CUMENE (cumene hydroperoxide (80-15-9)), iso-Propylbenzene (cumene), Sulfurized by-product OF cumene oxidation, Isopropylbenzene, cumene, isopropyl benzenec, isopropyl benzene
Substituent Name Phenylpropane, Cumene, Hydrocarbon, Aromatic homomonocyclic compound
Esol Class Soluble
Compound Name Cumene
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 120.094
Formal Charge 0.0
Monoisotopic Mass 120.094
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 120.19
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 -3.318342333333333
Inchi InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3
Smiles CC(C)C1=CC=CC=C1
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_IN to/from Albizia Lebbeck (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643875
  • 2. Outgoing r'ship FOUND_IN to/from Arachis Hypogaea (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.961039
  • 3. Outgoing r'ship FOUND_IN to/from Carya Illinoinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700023
  • 4. Outgoing r'ship FOUND_IN to/from Cinnamomum Verum (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cuminum Cyminum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.9700751
  • 7. Outgoing r'ship FOUND_IN to/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700023
  • 8. Outgoing r'ship FOUND_IN to/from Magnolia Obovata (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9699345
  • 9. Outgoing r'ship FOUND_IN to/from Mangifera Indica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700111
  • 10. Outgoing r'ship FOUND_IN to/from Tilia Cordata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1359681
  • 11. Outgoing r'ship FOUND_IN to/from Zanthoxylum Acanthopodium (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084
  • 12. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
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