Hexylbenzene

• CAS: 1077-16-3
• Catalog Number: ACM1077163
• Category: Arenes
• Molecular Weight: 162.27
• Molecular Formula: C₁₂H₁₈
• Hazard Statements: H410
• RIDADR: UN 3295C 3 / PGIII
• Symbol: GHS09

Custom Q&A

What is the molecular formula of hexylbenzene?

The molecular formula of hexylbenzene is C12H18.

What is the molecular weight of hexylbenzene?

The molecular weight of hexylbenzene is 162.27 g/mol.

What is the IUPAC name of hexylbenzene?

The IUPAC name of hexylbenzene is hexylbenzene.

What is the InChI of hexylbenzene?

The InChI of hexylbenzene is InChI=1S/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3.

What is the InChIKey of hexylbenzene?

The InChIKey of hexylbenzene is LTEQMZWBSYACLV-UHFFFAOYSA-N.

What is the canonical SMILES of hexylbenzene?

The canonical SMILES of hexylbenzene is CCCCCCC1=CC=CC=C1.

What is the CAS number of hexylbenzene?

The CAS number of hexylbenzene is 1077-16-3.

What is the XLogP3 value of hexylbenzene?

The XLogP3 value of hexylbenzene is 5.5.

What is the hydrogen bond donor count of hexylbenzene?

The hydrogen bond donor count of hexylbenzene is 0.

What is the rotatable bond count of hexylbenzene?

The rotatable bond count of hexylbenzene is 5.

Synthetic Use

Downstream Synthesis Route 1

• 1077-16-3

• 33228-45-4

Reference: [1] Journal of Organic Chemistry, 1943, vol. 8, p. 126,139
[2] European Journal of Medicinal Chemistry, 1992, vol. 27, # 5, p. 537 - 544
[3] Molecular Crystals and Liquid Crystals, 2009, vol. 509, # 1, p. 283 - 291

Downstream Synthesis Route 2

• 1077-16-3

• 23703-22-2
• 38409-58-4

Reference: [1] Chemistry - A European Journal, 2001, vol. 7, # 23, p. 5118 - 5134

Downstream Synthesis Route 3

• 1077-16-3

• 23703-22-2

Reference: [1] Journal of Materials Chemistry, 2001, vol. 11, # 4, p. 1063 - 1071

Downstream Synthesis Route 4

• 108-31-6
• 1077-16-3

• 41297-13-6

Reference: [1]Arnold, Leggy A.; Kosinski, Aaron; Estébanez-Perpiñá, Eva; Fletterick, Robert J.; Guy, R. Kiplin
[Journal of Medicinal Chemistry, 2007, vol. 50, # 22, p. 5269 - 5280]
[2]Kirchner; Bailey; Cavallito
[Journal of the American Chemical Society, 1949, vol. 71, p. 1210]

Downstream Synthesis Route 5

• 1077-16-3

• 4292-75-5

Reference: [1]Hattori, Tomohiro; Ida, Takashi; Tsubone, Aya; Sawama, Yoshinari; Monguchi, Yasunari; Sajiki, Hironao
[European Journal of Organic Chemistry, 2015, vol. 2015, # 11, p. 2492 - 2497]
[2]Boxwell, Clive J.; Dyson, Paul J.; Ellis, David J.; Welton, Thomas
[Journal of the American Chemical Society, 2002, vol. 124, # 32, p. 9334 - 9335]
[3]Smith; Pennekamp
[Journal of the American Chemical Society, 1945, vol. 67, p. 279]
[4]Nishiki, Mayumi; Miyataka, Hideki; Niino, Yasunori; Mitsuo, Naoki; Satoh, Toshio
[Tetrahedron Letters, 1982, vol. 23, # 2, p. 193 - 196]

* For details of the synthesis route, please refer to the original source to ensure accuracy.