Basic information
- CAS
620-14-4- Standard SMILES
CCc1cccc(C)c1- InChIKey
ZLCSFXXPPANWQY-UHFFFAOYSA-N- Molecular formula
- C9H12
- Average molar mass
- 120.19 g/mol
- Monoisotopic mass
- 120.09390038
Overview
3-ethyltoluene is a derivative of toluene bearing an additional ethyl substituent at position 3.
Names & identifiers
- Preferred name
- 3-Ethyltoluene
- IUPAC
- 1-ethyl-3-methylbenzene
- English name
- 3-Ethyltoluene
- Molecular formula
- C9H12
- Molecular weight
- 120.19
Names & synonyms
3-Ethyltoluene620-14-41-Ethyl-3-methylbenzeneM-ETHYLTOLUENE1-Methyl-3-ethylbenzenem-Ethylmethylbenzenem-MethylethylbenzeneToluene, m-ethyl-DTXSID6050386737PTD7O7EETHYLTOLUENE, M-NSC-74176
Show more names
benzene,1-ethyl-3-methyl-meta-Ethyltoluene3-Ethyltoluene>3-Ethyltoluene 99%
DTXCID807876CHEBI:77512RefChem:93875210-626-8Benzene, 1-ethyl-3-methyl-1-Ethyl-3-methyl-benzene3-Methylethylbenzene3-ethyl-1-methylbenzene
Database identifiers
- CAS
620-14-4- PubChem CID
- 12100
- DTXSID
DTXSID6050386- ChEMBL
CHEMBL31274- ChEBI
CHEBI:77512- UNII
- 737PTD7O7E
- EC Number
- 210-626-8
- Nikkaji
- J43.560K
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 76.1
Experimental & physicochemical properties
SolventsSolvents -> Aromatic Solvents
SpringerMaterials PropertiesBoiling point
LogP3.98
Vapor Pressure3.04 [mmHg]
Physical Description
Liquid
Colorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -96 °C · -96°C
- Boiling point
- 158 · 158-159 °C(lit.)
- Density
- 0.865 g/mL · 0.865 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.496(lit.)
- Flash point
- 101 °F · 101 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.2% (1 of 83) of reports.
Danger
H226 (98.8%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P273, P280, P301+P316, P303+P361+P353, P331, P370+P378, P391, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 83 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzene, 1-ethyl-3-methyl-
Benzene, 1-ethyl-3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzene, 1-ethyl-3-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
3-Ethyltoluene: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses other changes of the liver and kidney in 100-day intermittent inhalation studies of rabbits and rats; [RTECS] May cause irritation; Harmful by ingestion (may cause lung damage by aspiration); [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (98.8%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (mouse) = 54,000 mg/m3/4hr
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesSolvent
General Manufacturing InformationPaint and Coating Manufacturing
Applications
UsesIt is used in the formation of 3-ethylsalicylic acid from 3-Ethyltoluene by Pseudomonas ovalis.
Uses3-Ethyltoluene is generally used as a model alkylbenzene derivative for bond activation and C(sp3)-H functionalization studies.
Preparation methods
PreparationThe extractive distillation separation method for 3-ETHYLTOLUENE and p-toluene comprises the following steps: using dibutyl phthalate as the solvent for extractive distillation, the solvent is mixed with the raw material 3-ETHYLTOLUENE and p-toluene in a certain ratio and added to the extractive distillation column; after separation, the top of the column contains high-purity 3-ETHYLTOLUENE (≥97%), and the bottom of the column contains the solvent dibutyl phthalate + p-toluene; the bottom material is sent to a solvent regeneration column for vacuum distillation, and the top product is p-toluene (≥92%); the bottom solvent dibutyl phthalate can be returned to the extractive distillation column for recycling.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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