CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Theobromine is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992) |
|---|---|
| Color/Form | Monoclinic needles (/crystalline structure is/ lamellar twining on 001 /axis/) from water |
| Taste | Bitter tasting alkaloid |
| Boiling Point | Sublimes at 554-563 °F (NTP, 1992) |
| Melting Point | 675 °F (NTP, 1992) |
| Solubility | less than 1 mg/mL at 64 °F (NTP, 1992) |
| Density | 1.522 g/cu cm at 20 °C; relative density: 1.522 at 20 °C |
| LogP | -0.78 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Decomposition | Hazardous decomposition products formed under fire conditions - Carbon oxides, nitrogen oxides (NOx). |
| Dissociation Constants | 9.9 |
| Collision Cross Section | 135.25 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
| Kovats Retention Index | 1910 1910 |
| Other Experimental Properties | Kb at 18 °C: 1.3X10-14; Ka 0.9X10-10 |
COMPUTED DESCRIPTORS
| Molecular Weight | 180.16 g/mol |
|---|---|
| XLogP3 | -0.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 180.06472551 g/mol |
| Monoisotopic Mass | 180.06472551 g/mol |
| Topological Polar Surface Area | 67.2 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 267 |
| 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
Theobromine is an odorless white crystalline powder. Bitter taste. pH (saturated solution in water): 5.5-7. (NTP, 1992)