4-Ethyltoluene

• Catalog Number: ACM622968
• Product Name: 4-Ethyltoluene
• CAS: 622-96-8
• Category: Arenes
• Synonyms: 1-Ethyl-4-methylbenzene
• IUPAC Name: 1-ethyl-4-methylbenzene
• Molecular Weight: 120.19
• Molecular Formula: C9H12
• Canonical SMILES: CCC1=CC=C(C=C1)C
• InChI Key: JRLPEMVDPFPYPJ-UHFFFAOYSA-N
• Boiling Point: 162ºC
• Melting Point: -62ºC
• Flash Point: 36ºC
• Density: 0.86
• Complexity: 68
• Defined Atom Stereocenter Count: 0
• EC Number: 210-761-2
• Exact Mass: 120.0939
• Formal Charge: 0
• Hazard Statements: H226-H304
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Heavy Atom Count: 9
• Hydrogen Bond Acceptor Count: 0
• Hydrogen Bond Donor Count: 0
• Isotope Atom Count: 0
• Monoisotopic Mass: 120.0939
• Packing Group: III
• RIDADR: UN 3295C 3 / PGIII
• Rotatable Bond Count: 1
• Safety Description: S16
• Symbol: GHS02
• Topological Polar Surface Area: 0 Ų
• WGK Germany: 3

Custom Q&A

What is the PubChem CID for 4-Ethyltoluene?

The PubChem CID for 4-Ethyltoluene is 12160.

What is the molecular formula of 4-Ethyltoluene?

The molecular formula of 4-Ethyltoluene is C9H12.

What is the molecular weight of 4-Ethyltoluene?

The molecular weight of 4-Ethyltoluene is 120.19 g/mol.

What is the IUPAC name of 4-Ethyltoluene?

The IUPAC name of 4-Ethyltoluene is 1-ethyl-4-methylbenzene.

What is the InChI of 4-Ethyltoluene?

The InChI of 4-Ethyltoluene is InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3.

What is the InChIKey of 4-Ethyltoluene?

The InChIKey of 4-Ethyltoluene is JRLPEMVDPFPYPJ-UHFFFAOYSA-N.

What is the canonical SMILES of 4-Ethyltoluene?

The canonical SMILES of 4-Ethyltoluene is CCC1=CC=C(C=C1)C.

What is the CAS number of 4-Ethyltoluene?

The CAS number of 4-Ethyltoluene is 622-96-8.

What is the XLogP3 value of 4-Ethyltoluene?

The XLogP3 value of 4-Ethyltoluene is 3.6.

How many rotatable bonds does 4-Ethyltoluene have?

4-Ethyltoluene has 1 rotatable bond.