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Molecule
Caffeine
CAS: 58-08-2 · C8H10N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 58-08-2
- Molecular Formula
- C8H10N4O2
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
58-08-2
SMILES
Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChI Key
RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Names and Synonyms
- Caffeine Common Name
- 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl- Synonym
- Caffeine Synonym
- 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione Synonym
- Guaranine Synonym
- Methyltheobromine Synonym
- No-Doz Synonym
- Thein Synonym
- Theine Synonym
- 1,3,7-Trimethyl-2,6-dioxopurine Synonym
- 1,3,7-Trimethylxanthine Synonym
- Caffein Synonym
- Cafipel Synonym
- Alert-Pep Synonym
- Koffein Synonym
- Cafeina Synonym
- Mateina Synonym
- Refresh'n Synonym
- Stim Synonym
- Tri-Aqua Synonym
- 7-Methyltheophylline Synonym
- Shape Plus Synonym
- Caffedrine Synonym
- Diurex Synonym
- Stay Alert Synonym
- Synalgos Synonym
- Miudol Synonym
- Wigraine Synonym
- Dasin Synonym
- Phensal Synonym
- DHCplus Synonym
- NSC 5036 Synonym
- Durvitan Synonym
- Cafalgine Synonym
- Midron extra Synonym
- New Cetamol Synonym
- Asia migrine Synonym
- Palergot-C Synonym
- Vivarin Synonym
- 1,3,7-Trimethyl-7H-purine-2,6-dione Synonym
- 1,3,7-Trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione Synonym
- 1,3,7-Trimethyl-3,7-dihydro-purine-2,6-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.194 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.23 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1C2=C(N=CN2C)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238 °C | CAS Common Chemistry |
| Name | Caffeine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.82 Ų | RDKit |
| LogP | -1.0293 | RDKit |
| Molar Refractivity | 51.19600000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 194.08037556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 194.19 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10N4O2.
