3-Ethyltoluene - ≥98% , CAS No.620-14-4

CAS: 620-14-4 Cat. No.: E113367 Formula: C₉H₁₂ Molecular Weight: 120.19 Beilstein Registry Number: 1850821 EC Number: 210-626-8

GRADE & PURITY ≥98%

Synonyms

DTXSID6050386 | m-Ethylmethylbenzene | AKOS009158576 | Benzene, 3-ethyl-1-methyl- | EN300-32024 | F11740 | m-Ethyl_toluene | 1-Ethyl-3-methylbenzene | 1-Ethyl-3-methyl-benzene | M-ETHYLTOLUENE | 1398065-64-9 | 3-ethyl toluene | Toluene, m-ethyl- | Z337707

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID6050386 | m-Ethylmethylbenzene | AKOS009158576 | Benzene, 3-ethyl-1-methyl- | EN300-32024 | F11740 | m-Ethyl_toluene | 1-Ethyl-3-methylbenzene | 1-Ethyl-3-methyl-benzene | M-ETHYLTOLUENE | 1398065-64-9 | 3-ethyl toluene | Toluene, m-ethyl- | Z337707

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 508808807
• Canonical Smiles: CCC1=CC=CC(=C1)C
• IUPAC Name: 1-ethyl-3-methylbenzene
• InChIKey: ZLCSFXXPPANWQY-UHFFFAOYSA-N
• INCHI: 1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
• Isomeric SMILES: CCC1=CC=CC(=C1)C
• WGK Germany: 3
• RTECS: DA0712000
• UN Number: 3295
• Packing Group: I
• Molecular Weight: 120.19
• Beilstein: 1850821
• Reaxy-Rn: 1850821
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1850821&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Toluenes
• Alternative Parents: Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as toluenes. These are compounds containing a benzene ring which bears a methane group.
• External Descriptors: toluenes

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

Associated Targets(non-human)

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Not miscible or difficult to mix in water.
• Refractive Index: 1.496
• Flash Point(°F): 100.4 °F
• Flash Point(°C): 38℃
• Boil Point(°C): 158-159 °C
• Melt Point(°C): -96°C
• Molecular Weight: 120.190 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 120.094 Da
• Monoisotopic Mass: 120.094 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 76.100
• 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. Ma Ge, Xiao Han, Wei Xinming, Xiao Anshan, Sun Xiaoying, Gao Xiang.  (2022)  Source and composition analysis of petroleum hydrocarbons in the refinery circulating water.  ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH,  30  (9): (24470-24478).  [PMID:36342606] [10.1007/s11356-022-23922-9]

2. Jinhua Xu, Minghui Tang, Jinyu Zhang, Wenmin Zhang, Shiye Xie, Lan Zhang.  (2025)  Green and Controlled Synthesis of Copper-Based Tryptophan Flower-like Chiral Metal-Organic Framework for Enantioselective Recognition and Volatile Organic Compound Separation.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:40339186] [10.1016/j.chroma.2025.466020]