Tridecanol

• CAS: 112-70-9
• Catalog Number: ACM112709
• Category: Main Products; Fatty Alcohols
• Molecular Weight: 200.33
• Molecular Formula: C13H28O
• Description: Tridecanol is an oily liquid; colorless; mild, pleasant odor. Floats on water. (USCG, 1999);Liquid;Solid;Solid;COLOURLESS OILY LIQUID OR CRYSTALS.
• Synonyms: Tridecyl alcohol
• IUPAC Name: tridecan-1-ol
• Canonical SMILES: CCCCCCCCCCCCCO
• InChI: InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
• InChI Key: XFRVVPUIAFSTFO-UHFFFAOYSA-N
• Boiling Point: 155-156 °C 15 mmHg (lit.)
• Melting Point: 29-34 °C (lit.)
• Flash Point: 250 °F (USCG, 1999);250 °F (121 °C) (Open cup);121 °C o.c. (mixed isomers)
• Density: 0.846 at 68 °F (USCG, 1999);0.8223 at 31 °C/4 °C;Relative density (water = 1): 0.8
• Solubility: Sol in ethanol, ether;In water, 1.4 mg/L at 25 °C (est);Solubility in water, g/100ml at 20 °C: 0.01 (very poor)
• Appearance: Solid
• Storage: Room temperature
• Alcohol: Tridecanol
• Autoignition Temperature: 260 °C
• CNo.Chain: C13:0
• Color/Form: WATER WHITE LIQ;Crystals from alcohol
• Complexity: 91.2
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and irritating fumes.
• EC Number: 279-420-3;203-998-8;607-896-8
• Exact Mass: 200.214016g/mol
• Formal Charge: 0
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Heavy Atom Count: 14
• ICSC Number: 1176
• LogP: log Kow = 5.82;8.52
• Monoisotopic Mass: 200.214016g/mol
• NSC Number: 5252
• Odor: PLEASANT ODOR
• Other Experimental: INSOL IN WATER; SOL IN ALCOHOL & IN ETHER /1-TRIDECANOL/;VAPOR DENSITY: 6.9 (AIR= 1) /COMMERCIAL MIXTURE/;Low-melting white solid; pleasant odor. BP: 274 °C, MP: 31 °C, density = 0.845 at 20 °C/20 °C. Bulk density 7.0 lb/gal /Commercial mixture of isomers/;COLORLESS OILY LIQ; MILD PLEASANT ODOR; LIQUID SURFACE TENSION: (EST) 30 DYNES/CM= 0.03 N/M @ 20 °C; LIQUID-WATER INTERFACIAL TENSION: (EST) 30 DYNES/CM= 0.03 N/M @ 20 °C; RATIO OF SPECIFIC HEATS OF VAPOR (GAS): 1.027; LATENT HEAT OF VAPORIZATION: 120 BTU/LB= 64 CAL/G= 2.7X10+5 JOULES/KG; HEAT OF COMBUSTION: (EST) -12,200 BTU/LB= -6,790 CAL/G= -284X10+5 JOULES/KG /MIXED ISOMERS/;Liquid molar volume = 0.242006 cu m/kmol (determined at the triple point).;IG Heat of Formation = -4.6346X10+8 J/kmol;Heat Fusion at Melting point = 4.5120X10+7 J/kmol (for the beta form);Henry's Law constant = 1.3X10-4 atm-cu m/mol at 25 °C (est);Hydroxyl radical reaction rate constant = 1.96X10-11 cu cm/molec-sec at 25 °C (est)
• Physical State: Solid
• Rotatable Bond Count: 11
• RTECS Number: YD4200000
• UNII: 8I9428H868
• Vapor Density: 6.9 (Air = 1);Relative vapor density (air = 1): 6.9
• Vapor Pressure: 3.62 mm Hg at 260 °F (USCG, 1999);4.36e-04 mmHg;4.36X10-4 mm Hg at 25 °C
• XLogP3: 5.7

Case Study

1-Tridedecanol Modified n-Dodecane for Extraction of Vanadium

Chagnes, Alexandre, et al. Hydrometallurgy, 2010, 104(1), 20-24.

Vanadium(V) extraction from acidic sulfate media was achieved using protonated trioctylamine in n-dodecane modified with 5% (wt) 1-tridecanol.
Experimental procedures and results
· The work examined the speciation of vanadium (V) extracted from acidic sulfate media using protonated trioctylamine in n-dodecane modified with 5% (wt) 1-tridecanol, through Fourier transform infrared spectroscopy (FTIR) and 51V nuclear resonance spectroscopy (51V NMR).
· In solutions containing 0.02-0.1 mol/kg vanadium (V) in 0.2-1 mol/kg HClO4, the presence of VO2+ was detected by 51V NMR. In similar acidic conditions but in H2SO4 media, speciation calculations suggest the coexistence of VO2+ and VO2SO4- in the aqueous phase, despite the observation of a unique 51V NMR signal at -545 ppm similar to the HClO4 solution, along with a vibration band at 998 cm-1.
· The FTIR spectra of 0.2 mol/kg protonated trioctylamine in n-dodecane modified with 5% (wt) 1-tridecanol, loaded with varying concentrations of vanadium (V) extracted from 1 mol/kg H2SO4, indicate the presence of vanadium (V) in organic phases as likely polyvanadates, such as decavanadates. The 51V NMR did not confirm or rule out this finding, as the micellar structure of the organic phases affects the chemical shift of the extracted species.

Custom Q&A

What is the molecular formula of 1-Tridecanol?

The molecular formula of 1-Tridecanol is C13H28O.

What is the molecular weight of 1-Tridecanol?

The molecular weight of 1-Tridecanol is 200.36 g/mol.

What is the IUPAC name of 1-Tridecanol?

The IUPAC name of 1-Tridecanol is tridecan-1-ol.

What is the InChI of 1-Tridecanol?

The InChI of 1-Tridecanol is InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3.

What is the InChIKey of 1-Tridecanol?

The InChIKey of 1-Tridecanol is XFRVVPUIAFSTFO-UHFFFAOYSA-N.

What is the canonical SMILES of 1-Tridecanol?

The canonical SMILES of 1-Tridecanol is CCCCCCCCCCCCCO.

What is the CAS number of 1-Tridecanol?

The CAS number of 1-Tridecanol is 112-70-9.

What is the ChEBI ID of 1-Tridecanol?

There is no ChEBI ID provided for 1-Tridecanol in the reference.

What is the UNII of 1-Tridecanol?

The UNII of 1-Tridecanol is 8I9428H868.

What is the Wikipedia page for 1-Tridecanol?

The Wikipedia page for 1-Tridecanol is "1-Tridecanol".

Synthetic Use

Downstream Synthesis Route 1

• 112-70-9

• 765-09-3

Reference: [1]Chemical Papers,2013,vol. 67,p. 84 - 91,8
[2]Helvetica Chimica Acta,1928,vol. 11,p. 686
[3]Journal fur praktische Chemie (Leipzig 1954),1960,vol. 10,p. 265 - 289

Downstream Synthesis Route 2

• 112-70-9

• 35599-77-0

Reference: [1]Organic Letters,2012,vol. 14,p. 3565 - 3567
[2]Journal of Organic Chemistry,2002,vol. 67,p. 6503 - 6508
[3]Tetrahedron,1996,vol. 52,p. 12509 - 12520
[4]Patent: WO2013/71418,2013,A1 .Location in patent: Page/Page column 24-25
[5]Journal of Biological Chemistry,1915,vol. 20,p. 527

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