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2-Ethyltoluene - 98%, high purity , CAS No.611-14-3

1 Citations

COA

Grade & Purity:

≥98%

Cas Number: 611-14-3
Molecular Weight: 120.19
Beilstein Registry Number: 1851237
EC Number: 210-255-1
MDL number: MFCD00009257
PubChem CID: 11903
PubChem SID: 488181470

In stock

Item Number

E140581

Grouped product items
SKU	Size	Availability	Price
E140581-5g	5g	4	$75.90
E140581-25g	25g	4	$309.90
E140581-100g	100g	2	$892.90

View related series

Ethyl benzene (1)

Basic Description

Synonyms	1-Ethyl-2-methylbenzene \| 2-Ethyltoluene \| 611-14-3 \| O-ETHYLTOLUENE \| o-Methylethylbenzene \| 1-Methyl-2-ethylbenzene \| Toluene, o-ethyl- \| ortho-Ethyltoluene \| Benzene, 1-ethyl-2-methyl- \| 1,2-methylethylbenzene \| o-Ethyl methyl benzene \| o-Ethylmethylbenzene \| Ethyltoluene \| 255
Specifications & Purity	≥98%
Shipped In	Normal
Product Description	2-Ethyltoluene, is used to predict novel lead compounds for drug discovery that depends on the quality of the docking scoring function.

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
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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

Pubchem Sid	488181470
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488181470
IUPAC Name	1-ethyl-2-methylbenzene
INCHI	InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChIKey	HYFLWBNQFMXCPA-UHFFFAOYSA-N
Smiles	CCC1=CC=CC=C1C
Isomeric SMILES	CCC1=CC=CC=C1C
WGK Germany	3
RTECS	XT2500000
UN Number	3295
Packing Group	I
Molecular Weight	120.19
Beilstein	1851237
Reaxy-Rn	1851237
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1851237&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

16 results found

Lot Number	Certificate Type	Date	Item
A2111343	Certificate of Analysis	Oct 12, 2024	E140581
G2403536	Certificate of Analysis	Jun 14, 2024	E140581
G2403537	Certificate of Analysis	Jun 14, 2024	E140581
G2312905	Certificate of Analysis	Jun 05, 2023	E140581
G2312885	Certificate of Analysis	Jun 05, 2023	E140581
G23121080	Certificate of Analysis	Jun 05, 2023	E140581
G23121096	Certificate of Analysis	Jun 05, 2023	E140581
G2312952	Certificate of Analysis	Jun 05, 2023	E140581
G2312878	Certificate of Analysis	Jun 05, 2023	E140581
L2216898	Certificate of Analysis	Dec 23, 2022	E140581
A2220488	Certificate of Analysis	Dec 29, 2021	E140581
A2220486	Certificate of Analysis	Dec 29, 2021	E140581
D2312076	Certificate of Analysis	Dec 29, 2021	E140581
A2220423	Certificate of Analysis	Dec 29, 2021	E140581
D2312075	Certificate of Analysis	Dec 29, 2021	E140581
E2310073	Certificate of Analysis	Dec 29, 2021	E140581

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Chemical and Physical Properties

Solubility	Soluble in water (74.6 mg/L (25°C)).
Refractive Index	1.504
Flash Point(°F)	127.4 °F
Flash Point(°C)	53 °C
Boil Point(°C)	166°C
Melt Point(°C)	-17°C
Molecular Weight	120.190 g/mol
XLogP3	3.500
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 Å²
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

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