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68917-75-9

68917-75-9 structural image
Product Name: Wintergreen Oil
Formula: C8H8O3
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Methyl salicylate appears as colorless yellowish or reddish liquid with odor of wintergreen. (USCG, 1999)
Color/Form COLORLESS, YELLOWISH OR REDDISH, OILY LIQ
Odor LIQUID HAVING THE CHARACTERISTIC ODOR OF WINTERGREEN
Taste LIQUID HAVING THE CHARACTERISTIC TASTE OF WINTERGREEN
Boiling Point 432 °F at 760 mmHg (NTP, 1992)
Melting Point 16.5 °F (NTP, 1992)
Flash Point 205 °F (NTP, 1992)
Solubility less than 1 mg/mL at 66 °F (NTP, 1992)
Density 1.174 (USCG, 1999) - Denser than water; will sink
Vapor Density 5.24 (NTP, 1992) - Heavier than air; will sink (Relative to Air)
Vapor Pressure 0.0975 mmHg at 68 °F ; 1 mmHg at 129 °F (NTP, 1992)
LogP 2.5
Stability/Shelf Life SENSITIVE TO LIGHT AND HEAT
Autoignition Temperature 847 °F (USCG, 1999)
Heat of Combustion -902.2 kcal/mole @ 25 °C
Heat of Vaporization 11.155 kcal/mol @ the boiling point
Surface Tension 44.2 dynes/cm @ -19.8 °C; 19.8 dynes/cm @ 212.2 °C
Refractive Index INDEX OF REFRACTION: 1.5369 AT 20 °C/D; MAX ABSORPTION: 306 NM (LOG E= 3.64); SADTLER REFERENCE NUMBER: 2238 (IR, PRISM); MAX ABSORPTION (ALC): 238 NM (LOG E= 3.97)
Dissociation Constants pKa = 9.8
Kovats Retention Index 1176 1164 1166 1162 1177.4 1160 1175 1175 1183 1177 1180 1217 1236 1176 1167 1162 1163.1 1180 1181 1179 1154.15 1157.8 1161.55 1165.41 1169.35 1173.3 1177.24 1181.56 1185.9 1190.36 1195.52 1180 1166 1176 1169 1163 1176.5 1175 1185 1177 1181 1180 1181 1173 1177 1171 1178 1181 1193 1168 1192 1163 1169 1192 1168 1170 1181 1160 1178.7 1164 1172 1174 1171 1174 1163.2 1172 1166 1166 1152 1167 1168 1181 1166 1174 1212 1161 1166 1166 1181 1189 1165 1166 1163 1164 1193 1180 1180
Other Experimental Properties WINTERGREEN ESSENTIAL OIL: ESTER VALUE: 354-356; OPTICAL ROTATION: -0 DEG 25' TO -1 DEG 30'
Chemical Classes Other Uses -> Sunscreens

COMPUTED DESCRIPTORS

Molecular Weight 152.15 g/mol
XLogP3 2.3
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 2
Exact Mass 152.047344113 g/mol
Monoisotopic Mass 152.047344113 g/mol
Topological Polar Surface Area 46.5 Ų
Heavy Atom Count 11
Formal Charge 0
Complexity 144
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 0
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes

PRODUCT INTRODUCTION

description

Methyl salicylate appears as colorless yellowish or reddish liquid with odor of wintergreen. (USCG, 1999)