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Cas Database |
| Name |
Nicotinic acid, butyl ester |
EINECS | 230-064-7 | |
| CAS No. | 6938-06-3 | Density | 1.06 | |
| PSA | 39.19000 | LogP | 2.03850 | |
| Solubility | Melting Point |
252°C |
||
| Formula | C10H13 N O2 | Boiling Point | 122 - 123C at 8mm Hg | |
| Molecular Weight | 179.219 | Flash Point | 122C | |
| Transport Information | 200kgs | Appearance | yellow liquid | |
| Safety | Risk Codes | R36/37/38; | ||
| Molecular Structure |
|
Hazard Symbols | Not regulated UN NO. | |
| Synonyms |
Nicotinicacid, butyl ester (6CI,7CI,8CI); Ba 2674; Butyl 3-pyridinecarboxylate; Butylnicotinate; NSC 27863; NSC 53506; Nicotinic acid n-butyl ester; n-Butylnicotinate |
Article Data | 38 | |
Nicotinic acid, butyl ester Chemical Properties
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
Nicotinic acid, butyl ester 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. |
Nicotinic acid, butyl ester Consensus Reports
Reported in EPA TSCA Inventory.
Nicotinic acid, butyl ester Safety Profile
Poison by intraperitoneal route. When heated to decomposition it emits toxic fumes of NOx. See also ESTERS.
Hazard Codes: 
Xi
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
Nicotinic acid, butyl ester 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 .
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