n-Tridecane

Reported in EPA TSCA Inventory.

The Tridecane is an organic compound with the formula C₁₃H₂₈. The IUPAC name of this chemical is tridecane. With the CAS registry number 629-50-5, it is also named as 6-Tridecane. The product's categories are Analytical Chemistry; n-Paraffins (GC Standard); Standard Materials for GC; Acyclic; Alkanes; Organic Building Blocks; Chemical Class; Hydrocarbons; Neats Alphabetic; TP - TZ; Alpha Sort; NeatsVolatiles/ Semivolatiles; T-ZAlphabetic. Besides, it is colourless liquid, which should be stored in a closed cool and dry place.

Physical properties about Tridecane are: (1)ACD/LogP: 7.66; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.66; (4)ACD/LogD (pH 7.4): 7.66; (5)ACD/BCF (pH 5.5): 392554.28; (6)ACD/BCF (pH 7.4): 392554.28; (7)ACD/KOC (pH 5.5): 351306.56; (8)ACD/KOC (pH 7.4): 351306.56; (9)#Freely Rotating Bonds: 10; (10)Index of Refraction: 1.425; (11)Molar Refractivity: 62.27 cm³; (12)Molar Volume: 243.1 cm³; (13)Polarizability: 24.68×10^-24cm³; (14)Surface Tension: 26 dyne/cm; (15)Density: 0.758 g/cm³; (16)Flash Point: 101.7 °C; (17)Enthalpy of Vaporization: 45.21 kJ/mol; (18)Boiling Point: 234.5 °C at 760 mmHg; (19)Vapour Pressure: 0.0807 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-ethyldodecanenitrile . This reaction will need reagent tetraethylammonium p-toluenesulfonate and solvent dimethylformamide. The yield is about 74%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: C(CCCCCCCC)CCCC
(2)InChI: InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
(3)InChIKey: IIYFAKIEWZDVMP-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
(5)Std. InChIKey: IIYFAKIEWZDVMP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	1161mg/kg (1161mg/kg)		Journal of Pharmaceutical Sciences. Vol. 67, Pg. 566, 1978.
rat	LC50	inhalation	> 41ppm/8H (41ppm)		Pharmacology and Toxicology Vol. 62, Pg. 259, 1988.