58-08-2
Product Name:
Caffeine
Formula:
C8H10N4O2
Synonyms:
1,3,7-Trimethylxanthine;Caffeine
Inquiry
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)