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58-08-2

58-08-2 structural image
Product Name: Caffeine
Formula: C8H10N4O2
Synonyms: 1,3,7-Trimethylxanthine;Caffeine
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Caffeine appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)
Color/Form White, prismatic crystals
Odor Odorless
Taste Bitter taste
Boiling Point 352 °F at 760 mmHg (sublimes) (NTP, 1992)
Melting Point 460 °F (NTP, 1992)
Solubility 10 to 50 mg/mL at 73 °F (NTP, 1992)
Density 1.23 at 64 °F (NTP, 1992) - Denser than water; will sink
Vapor Pressure 0.00000001 [mmHg]
LogP -0.07
LogS -0.97
Decomposition When heated to decomposition, it emits toxic fumes of /nitrogen oxides/.
pH pH = 6.9 (1% solution)
Ionization Efficiency Positive
Odor Threshold Aroma threshold values: Detection at 29 to 300 ppm
Caco2 Permeability -4.41
Dissociation Constants 14
Collision Cross Section 140.9 Ų [M+H]+ [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)]
Kovats Retention Index 1760 1768 1809 1811 1769 1775 1796 1798 1800 1800 1800 1800 1800 1800 1802 1805 1805 1805 1805 1807 1810 1810 1810 1810 1810 1810 1810 1813 1813 1813 1813 1815 1815 1815 1815 1818 1830 1830 1835 1850 1768 1764 1761 1768 1775 1778 1800 1820 1797 1803 1809 1824 1832 1840 1780 1796 1800 1802 1818 1830 1800 1796 1800 1805 1810 1833 1800 1800 1810 1810 1810 1789 1772 1760 1771 1800 1768.6 1808.3 1799.2 1827.7 1786.1 1786.9 1795.9 1774 1774 1774 1810 1820 1764 1768 1775 1775 1776 1779 1784 1800 1810 1776 1777 1815 1810 1810.7 1813.9 1797 1797 1789 1800 1801 1806 1810 1810 1790 1790 306.6
Other Experimental Properties Solution neutral to litmus
Chemical Classes Biological Agents -> Plant Toxins

SAFETY INFORMATION

Signal word Warning
Pictogram(s)

Exclamation Mark
Irritant
GHS07
GHS Hazard Statements H302:Acute toxicity,oral

COMPUTED DESCRIPTORS

Molecular Weight 194.19 g/mol
XLogP3 -0.1
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 3
Rotatable Bond Count 0
Exact Mass 194.08037557 g/mol
Monoisotopic Mass 194.08037557 g/mol
Topological Polar Surface Area 58.4 Ų
Heavy Atom Count 14
Formal Charge 0
Complexity 293
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

Caffeine appears as odorless white powder or white glistening needles, usually melted together. Bitter taste. Solutions in water are neutral to litmus. Odorless. (NTP, 1992)