Theobromine (CAS 83-67-0) — formula C7H8N4O2, molecular weight 180.16; category chemical intermediates.
Theobromine (CAS 83-67-0) is a chemical raw material in the chemical intermediates category. Its molecular formula C7H8N4O2 comprises 7 C, 8 H, 4 N, 2 O atoms. Its molecular weight is about 180.16. Reported physicochemical data: melting point around 675 °F (NTP, 1992), boiling point around Sublimes 290-295 °C, LogP about -0.78. As a sourcing and distribution partner we help locate and compare this item across domestic and cross-border channels, arranging samples and batch orders with full COA and compliance files.
| CAS Number | 83-67-0 |
|---|---|
| Molecular Formula | C7H8N4O2 |
| Molecular Weight | 180.16 |
| Melting Point | 675 °F (NTP, 1992) |
| Boiling Point | Sublimes 290-295 °C |
| LogP | -0.78 |
| Applications | CIR ingredient: Theobromine, MEDICATION, MEDICATION (VET), Theobromine is used principally to make caffeine. Formerly, theobromine and its derivatives were used in diuretics, myocardial stimulants |
| Category | Chemical Intermediates |
Documented applications: CIR ingredient: Theobromine, MEDICATION, MEDICATION (VET), Theobromine is used principally to make caffeine. Formerly, theobromine and its derivatives were used in diuretics, myocardial stimulants.
Theobromine is a chemical intermediate compound with CAS registry number 83-67-0 and molecular formula C7H8N4O2 (molecular weight 180.16), belonging to the chemical intermediates segment of chemical raw materials.
CAS number: 83-67-0
Its molecular formula C7H8N4O2 comprises 7 C, 8 H, 4 N, 2 O atoms.
Also known as: Theobromine · 可可碱
Category: chemical intermediates
The CAS registry number of Theobromine is 83-67-0.
Molecular formula C7H8N4O2, molecular weight 180.16.
It is also registered under: Theobromine, 可可碱.
Recorded applications: CIR ingredient: Theobromine, MEDICATION, MEDICATION (VET), Theobromine is used principally to make caffeine. Formerly, theobromine and its derivatives were used in diuretics, myocardial stimulants.
Category: Chemical Intermediates.
Packaging is agreed per order, from lab-scale packs to bulk, and confirmed with each order rather than fixed on the page. A Certificate of Analysis (COA) ships with every batch and MSDS is available; where the end use carries a regulatory limit (food contact, pharmaceutical or cosmetic), state the standard at enquiry and the grade is set against it.
Independent reference data for Theobromine (CAS 83-67-0), compiled from public chemistry databases.
| CAS Registry Number | 83-67-0 |
|---|---|
| PubChem CID | 5429 |
| Molecular formula | C7H8N4O2 |
| IUPAC name | 3,7-dimethylpurine-2,6-dione |
| UNII (FDA) | OBD445WZ5P |
| FEMA number | 3591 |
| Molecular Weight | 180.16 |
|---|---|
| XLogP3 | -0.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 180.06472551 |
| Monoisotopic Mass | 180.06472551 |
| Topological Polar Surface Area | 67.2 |
| Heavy Atom Count | 13 |
| Boiling Point | Sublimes 290-295 °C |
|---|---|
| Melting Point | 675 °F (NTP, 1992) |
| Melting Point | 357 |
| Melting Point | 357 °C |
| Solubility | 330 |
| Solubility | In water, 330 mg/L at 25 °C |
| Solubility | 0.33 mg/mL at 25 °C |
| LogP | -0.78 |
| LogP | log Kow = -0.78 |
| LogP | -0.82 |
theobromine; 83-67-0; 3,7-Dimethylxanthine; Diurobromine; Theosalvose; Santheose; Teobromin; Theostene; 3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione; Thesal; 3,7-dimethylpurine-2,6-dione; Xantheose; FEMA No. 3591; 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione; Theobrominum; 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
| Regulatory & Food Contact | EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents Scientific procedures At the notifier's request, FDA ceased to evaluate this notice Theocorp Holding Company, LLC |
|---|
| Reported hazard statements | H302 (98.6%), H319 (47.7%), H351 (28.5%), H341, H360, H370 |
|---|
H302 (98.6%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (47.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Theobromine · CAS 83-67-0 · C7H8N4O2. UNII OBD445WZ5P. Boiling Point: Sublimes 290-295 °C; Melting Point: 675 °F (NTP, 1992); Melting Point: 357.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.
中文页面: 可可碱