Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:02 UTC |
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Update date | 2020-09-17 15:30:00 UTC |
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Primary ID | FDB017358 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Isopropyl-4-methylbenzene |
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Description | p-Cymene, also known as p-cymol or isopropyltoluene, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. Thus, p-cymene is considered to be an isoprenoid lipid molecule. p-Cymene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.It has a role as a plant metabolite, a volatile oil component. p-Cymene |
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CAS Number | 99-87-6 |
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Structure | |
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Synonyms | Synonym | Source |
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1-Isopropyl-4-methylbenzene | ChEBI | 1-Methyl-4-(1-methylethyl)benzene | ChEBI | 1-Methyl-4-(propan-2-yl)benzene | ChEBI | 1-Methyl-4-isopropylbenzene | ChEBI | 4-Cymene | ChEBI | 4-Isopropyl-1-methylbenzene | ChEBI | 4-Isopropyltoluene | ChEBI | 4-Methyl-1-isopropylbenzene | ChEBI | Cymene | ChEBI | Isopropyltoluene | ChEBI | p-Cimene | ChEBI | p-Cymol | ChEBI | p-Isopropyltoluene | ChEBI | p-Methylcumene | ChEBI | p-Methylisopropylbenzene | ChEBI | Para-cymene | ChEBI | 1-Isopropyl-4-methyl-benzene | HMDB | 1-Methyl-4-(1-methylethyl)-benzene | HMDB | 2-p-Tolylpropane | HMDB | 4-Isopropylbenzyl radical | HMDB | 4-Methyl-1-(propan-2-yl)benzene | HMDB | Camphogen | HMDB | Cymol | HMDB | Dolcymene | HMDB | P- Isopropylmethylbenzene | HMDB | P-Mentha-1,3,5-triene | HMDB | P-Methyl cumene | HMDB | P-Methyl-cumene | HMDB | Paracymene | HMDB | Paracymol | HMDB | 4-Methylisopropylbenzene | PhytoBank | 1-(1-methylethyl)-4-methylbenzene | biospider | 1-isopropyl-4-methyl-Benzene | biospider | 1-Methyl-4-(1-methylethyl)benzene, 9CI | db_source | 4-Cymol | biospider | 4-Isopropyltoluol | biospider | 4-methyl isopropylbenzene | biospider | 4-methyl-1-(propan-2-yl)benzene | biospider | Benzene, 1-isopropyl-4-methyl- | biospider | Benzene, 1-methyl-4-(1-methylethyl)- | biospider | benzene, 1-methyl-4-methylethyl- | biospider | Camphene (obsol.) | db_source | Camphogene (obsol.) | db_source | Cumene, p-methyl- | biospider | Cymene, p- | biospider | FEMA 2356 | db_source | Methyl-4-(1-methylethyl)benzene | biospider | P- isopropylmethylbenzene | biospider | P-cimene | biospider | p-Cymene | db_source | P-isopropylmethylbenzene | biospider | p-Mentha-1,3,5-triene | db_source | P-methyl cumene | biospider | P-methyl-cumene | biospider | P-methylcumene | biospider | P-methylisopropylbenzene | biospider |
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Predicted Properties | |
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Chemical Formula | C10H14 |
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IUPAC name | 1-methyl-4-(propan-2-yl)benzene |
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InChI Identifier | InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3 |
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InChI Key | HFPZCAJZSCWRBC-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C1=CC=C(C)C=C1 |
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Average Molecular Weight | 134.222 |
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Monoisotopic Molecular Weight | 134.109550451 |
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Classification |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Aromatic monoterpenoid
- P-cymene
- Phenylpropane
- Cumene
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Gas | |
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Physical Description | Not Available | |
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Mass Composition | C 89.49%; H 10.51% | DFC |
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Melting Point | Mp -67.94° | DFC |
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Boiling Point | Bp 177.1° | DFC |
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Experimental Water Solubility | 0.0234 mg/mL at 25 oC | BANERJEE,S et al. (1980) |
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Experimental logP | 4.10 | HANSCH,C ET AL. (1995) |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-014i-4900000000-c8d4189d8e9f124c75ad | 2014-09-20 | View Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-014i-4900000000-f403355796ccc97b5011 | Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-014i-3900000000-18fab12c9b06d75f28d4 | Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-001i-0900000000-146f5d56238ffde0a8d0 | Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-007x-4900000000-14f27e732fc9b57e0b12 | Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-014i-4900000000-f403355796ccc97b5011 | Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-014i-3900000000-18fab12c9b06d75f28d4 | Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-001i-0900000000-146f5d56238ffde0a8d0 | Spectrum | GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, GC-MS Spectrum | splash10-007x-4900000000-14f27e732fc9b57e0b12 | Spectrum | Predicted GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-8900000000-176f8c1c70e1e67b3d82 | Spectrum | Predicted GC-MS | 1-Isopropyl-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0900000000-94c1bdcd85003d97aefc | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2900000000-5ed611e91a5f86fc7019 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gbc-9700000000-f812cd4b0a2fcb99f91a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-3043af674a7adea6117a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-589b3edc66f090e075e5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lu-4900000000-9166f98044ef814ac56b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-f5fa2e4eafb73a2ce5ef | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0900000000-f5fa2e4eafb73a2ce5ef | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9200000000-0d66e02ef78a9a9bac9a | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000f-9800000000-f6dc3a9bc8c029e844ff | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-31308f391d491363333e | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002f-9000000000-0f55cd38142065afafc3 | 2021-09-25 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 7183 |
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ChEMBL ID | CHEMBL442915 |
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KEGG Compound ID | C06575 |
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Pubchem Compound ID | 7463 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB05805 |
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CRC / DFC (Dictionary of Food Compounds) ID | KXH73-P:KXH73-P |
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EAFUS ID | 812 |
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Dr. Duke ID | P-CYMOL|P-CYMENE|CYMOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00003040 |
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HET ID | MML |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 99-87-6 |
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GoodScent ID | rw1032711 |
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SuperScent ID | Not Available |
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Wikipedia ID | P-cymene |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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analgesic | 35480 | An agent capable of relieving pain without the loss of consciousness or without producing anaesthesia. In addition, analgesic is a role played by a compound which is exhibited by a capability to cause a reduction of pain symptoms. | DUKE | anti acetylcholinesterase | 38462 | An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid. | DUKE | anti bacillary | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | anti bacterial | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | anti flu | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti rheumatalgic | 52217 | Any substance introduced into a living organism with therapeutic or diagnostic purpose. | DUKE | anti viral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | flavor | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | fungicide | 24127 | A substance used to destroy fungal pests. | DUKE | herbicide | 24527 | A substance used to destroy plant pests. | DUKE | insectifuge | 24852 | Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. | DUKE | irritant | | | DUKE | laxative | 50503 | An agent that produces a soft formed stool, and relaxes and loosens the bowels, typically used over a protracted period, to relieve constipation. Compare with cathartic, which is a substance that accelerates defecation. A substances can be both a laxative and a cathartic. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE | sedative | 35717 | A central nervous system depressant used to induce drowsiness or sleep or to reduce psychological excitement or anxiety. | DUKE | trichomonicide | | | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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solvent |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| gasoline |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| citrus |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| terpene |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| spice |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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