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Basic Information
CAS No.: 6938-06-3
Name: N-BUTYL NICOTINATE
Article Data: 38
Molecular Structure:
Molecular Structure of 6938-06-3 (N-BUTYL NICOTINATE)
Formula: C10H13 N O2
Molecular Weight: 179.219
Synonyms: Nicotinicacid, butyl ester (6CI,7CI,8CI); Ba 2674; Butyl 3-pyridinecarboxylate; Butylnicotinate; NSC 27863; NSC 53506; Nicotinic acid n-butyl ester; n-Butylnicotinate
EINECS: 230-064-7
Density: 1.06
Melting Point: 252°C
Boiling Point: 122 - 123C at 8mm Hg
Flash Point: 122C
Solubility: yellow liquid
Hazard Symbols: Not regulated UN NO.
Risk Codes: R36/37/38;
Transport Information: 200kgs
PSA: 39.19000
LogP: 2.03850
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Chemistry

Molecule structure of Nicotinic acid, butyl ester (CAS NO.6938-06-3) :

IUPAC Name: butyl pyridine-3-carboxylate 
Molecular Weight: 179.21572 g/mol
Molecular Formula: C10H13NO2
Density: 1.053 g/cm3
Boiling Point: 260.2 °C at 760 mmHg
Flash Point: 106.5 °C
Refractive index: n20/D 1.495(lit.)
Water Solubility: 2610 mg/L 
Molar Volume: 170 cm3
Polarizability: 19.82×10-24 cm3
Surface Tension: 39.2 dyne/cm 
Enthalpy of Vaporization: 49.78 kJ/mol
Vapour Pressure: 0.0124 mmHg at 25 °C
Henry's Law Constant: 1.06E-07 atm-m3/mole at 25 °C
Atmospheric OH Rate Constant: 4.69E-12 cm3/molecule-sec at 25 °C
XLogP3: 2.3
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 179.094629
MonoIsotopic Mass: 179.094629
Topological Polar Surface Area: 39.2
Heavy Atom Count: 13
Complexity: 159
Canonical SMILES: CCCCOC(=O)C1=CN=CC=C1
InChI: InChI=1S/C10H13NO2/c1-2-3-7-13-10(12)9-5-4-6-11-8-9/h4-6,8H,2-3,7H2,1H3
InChIKey: DQULIMIQTCDUAN-UHFFFAOYSA-N
EINECS of Nicotinic acid, butyl ester (CAS NO.6938-06-3) : 230-064-7

Toxicity Data With Reference

1.    

ipr-mus LDLo:63 mg/kg

     CBCCT*    “Summary Tables of Biological Tests“ National Research Council Chemical-Biological Coordination Center. 4 (1952),46.

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Poison by intraperitoneal route. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS.
Hazard Codes: IrritantXi
Risk Statements: 36/37/38
R36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S37/39: Wear suitable gloves and eye/face protection
RTECS: QT0875000

Specification

 Nicotinic acid, butyl ester (CAS NO.6938-06-3) is also called 3-Pyridinecarboxylic acid, butyl ester ; Ba 2674 ; N-butyl nicotinate ; Nicotinic acid n-butyl ester ; Butyl nicotinate .