o-Cymene - ≥98%(GC) , CAS No.527-84-4

CAS: 527-84-4 Cat. No.: O159927 Molecular Weight: 134.22 Beilstein Registry Number: 1850840 EC Number: 208-426-0

GRADE & PURITY ≥98%(GC)

Synonyms

1-methyl-2-propan-2-ylbenzene | 4-05-00-01057 (Beilstein Handbook Reference) | 2-Isopropyltoluene 100 microg/mL in Acetonitrile | CYMENE, ORTHO | Q27161449 | UNII-2T13HF3266 | o-Cymol | o-Cymene, 98% | 1-Isopropyl-2-methylbenzene | 1-methyl,2-n-isopropylb

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Intact and direct dealkylating nitration of o-cymene with nitronium tetronium tetrafluoroborate has been reported. The kinetics of isomerization of cymene has been studied.

Specifications

Synonyms

1-methyl-2-propan-2-ylbenzene | 4-05-00-01057 (Beilstein Handbook Reference) | 2-Isopropyltoluene 100 microg/mL in Acetonitrile | CYMENE, ORTHO | Q27161449 | UNII-2T13HF3266 | o-Cymol | o-Cymene, 98% | 1-Isopropyl-2-methylbenzene | 1-methyl, 2-n-isopropylb

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488181165
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181165
• Canonical Smiles: CC1=CC=CC=C1C(C)C
• IUPAC Name: 1-methyl-2-propan-2-ylbenzene
• InChIKey: WWRCMNKATXZARA-UHFFFAOYSA-N
• INCHI: 1S/C10H14/c1-8(2)10-7-5-4-6-9(10)3/h4-8H,1-3H3
• Isomeric SMILES: CC1=CC=CC=C1C(C)C
• WGK Germany: 2
• RTECS: DA6127300
• UN Number: 2046
• Packing Group: III
• Molecular Weight: 134.22
• Beilstein: 1850840
• Reaxy-Rn: 1850838
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1850838&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Toluenes Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Insoluble in water
• Refractive Index: 1.499
• Flash Point(°F): 122 °F
• Flash Point(°C): 50°C(lit.)
• Boil Point(°C): 178°C
• Melt Point(°C): -72~-71 °C
• Molecular Weight: 134.220 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 134.11 Da
• Monoisotopic Mass: 134.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 94.200
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Yuan Xu, Zhisong Qiu, Yujing Zhang, Xialin Zheng, Wen Lu, Ping Hu.  (2022)  Volatiles from Eucalyptus Trunks and Forest Floor Humus Influence the Habitat Transfer, Host Selection, and Aggregation of Endoclita signifer Larvae.  Forests,  13  (12): (2058).  [PMID:] [10.3390/f13122058]

2. Ping Hu, Zhisong Qiu, Yujing Zhang, Yuan Xu, Zhende Yang.  (2022)  Quick shift in volatile attraction between the third and fifth instar larvae of Endoclita signifier.  PEST MANAGEMENT SCIENCE,  79  (2): (792-802).  [PMID:36259409] [10.1002/ps.7244]

3. Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.  (2016)  Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:27423773] [10.1016/j.chroma.2016.07.029]

4. Yan Yang, Siying Liu, Yan Wang, Qin Yang, Baoan Wang, Yuting Zhang, Zaikang Tong, Junhong Zhang.  (2025)  Antifungal mechanisms of Phoebe bournei wood essential oil against Botryosphaeria dothidea and its application in apples.  POSTHARVEST BIOLOGY AND TECHNOLOGY,      [PMID:] [10.1016/j.postharvbio.2025.113703]

5. Jinhao Zou, Xuping Wang, Jingrong Cheng, Xueming Liu, Yantian Tang, Anping Li, Daobang Tang.  (2026)  Elucidating key aroma compounds of braised squab and providing insights into their potential precursor.  FOOD CHEMISTRY,      [PMID:42139957] [10.1016/j.foodchem.2026.149613]