Hexadecanol

• CAS: 36653-82-4
• Catalog Number: ACM36653824
• Category: Fatty Alcohols
• Molecular Weight: 242.42
• Molecular Formula: C16H34O
• Description: Liquid; OtherSolid; OtherSolid, Liquid; PelletsLargeCrystals; PelletsLargeCrystals, Liquid; PelletsLargeCrystals, OtherSolid; WetSolid, OtherSolid;Solid;Solid;white solid/odourless
• Synonyms: N-cetyl alcohol
• IUPAC Name: hexadecan-1-ol
• Canonical SMILES: CCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C16H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h17H,2-16H2,1H3
• InChI Key: BXWNKGSJHAJOGX-UHFFFAOYSA-N
• Boiling Point: 179-181 °C 10 mmHg (lit.)
• Melting Point: 48-50 °C (lit.)
• Density: 0.8187 at 50 °C/4 °C;0.8152 (55?°)
• Solubility: Insoluble;9.69e-08 M;4.12e-05 mg/mL at 25 °C;Slightly soluble in alcohol; soluble in acetone; very soluble in ether, benzene, chloroform;Soluble in alcohol, chloroform, ether;In water, 4.1X10-2 mg/L at 25 °C;1.34e-05 mg/mL at 25 °C;insoluble in water; soluble in ether;1 gm in 3ml 90% alcohol (in ethanol)
• Appearance: Solid
• Storage: Room temperature
• Alcohol: Palmityl
• CNo Chain: C16:0
• Color/Form: FLAKES FROM ETHYL ACETATE;SOLID OR LEAF-LIKE CRYSTALS;White crystals;UNCTUOUS, WHITE FLAKES, GRANULES, CUBES, OR CASTINGS;White, waxy solid
• Complexity: 123
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and fumes.
• EC Number: 253-149-0;249-583-5;267-009-1
• Exact Mass: 242.260966g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heat of Vaporization: 9.9829X10+07 J/kmol at melting point
• Heavy Atom Count: 17
• LogP: log Kow = 6.83 (est)
• Monoisotopic Mass: 242.260966g/mol
• NSC Number: 4194
• Odor: Faint odor;ODORLESS
• Other Experimental: Congealing point: 46 °C;Liquid molar volume = 0.296365 cu m/kmol; Heat of formation = -5.1421X10+08 J/kmol; Heat of fusion = 5.838X10+07 J/kmol;Henry's Law constant = 4.65X10-5 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 2.8X10-11 cu cm/molec-sec at 25 °C (est)
• Physical State: Solid
• pKa: 16.2
• Refractive Index: Index of refraction = 1.4283 at 79 °C/D;1.4283 (78.9?°)
• Rotatable Bond Count: 14
• UNII: 936JST6JCN
• Vapor Density: 8.360 (AIR= 1)
• Vapor Pressure: 6.00e-06 mmHg;6X10-6 mm Hg at 25 °C
• Viscosity: 53 mPa-s (=cP) at 75 °C
• XLogP3: 7.3

Synthetic Use

Downstream Synthesis Route 1

• 36653-82-4

• 112-82-3

Reference: [1] Tetrahedron Letters, 2014, vol. 55, # 1, p. 90 - 93

Downstream Synthesis Route 2

• 36653-82-4

• 2197-63-9

Reference: [1] Patent: US2010/94020, 2010, A1, . Location in patent: Page/Page column 18

Downstream Synthesis Route 3

• 36653-82-4
• 4697-37-4

• 2197-63-9

Reference: [1] Journal of the Chemical Society, 1929, p. 298

Downstream Synthesis Route 4

• 36653-82-4
• 99-14-9

• 4964-56-1

Reference: [1]Journal fur praktische Chemie (Leipzig 1954),1933,vol. <2>136,p. 309

Downstream Synthesis Route 5

• 36653-82-4
• 111-61-5

• 64-17-5

Reference: [1]Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1951,p. 63
Chem.Abstr.,1951,p. 7954
[2]Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya,1951,p. 63
Chem.Abstr.,1951,p. 7954

Downstream Synthesis Route 6

• 36653-82-4

• 544-76-3

Reference: [1]Journal of Organic Chemistry,2000,vol. 65,p. 6179 - 6186
[2]Collection of Czechoslovak Chemical Communications,1957,vol. 22,p. 93,97
Chem.Abstr.,1956,p. 13854
[3]Collection of Czechoslovak Chemical Communications,1955,vol. 20,p. 430,432

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