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Caffeine
CAS: 58-08-2 | C8H10N4O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
58-08-2
Molecular Formula:
C8H10N4O2
Molecular Mass:
194.19 g/mol
Names and Synonyms:
Caffeine
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
Caffeine
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Guaranine
Methyltheobromine
No-Doz
Thein
Theine
1,3,7-Trimethyl-2,6-dioxopurine
1,3,7-Trimethylxanthine
Caffein
Cafipel
Alert-Pep
Koffein
Cafeina
Mateina
Refresh'n
Stim
Tri-Aqua
7-Methyltheophylline
Shape Plus
Caffedrine
Diurex
Stay Alert
Synalgos
Miudol
Wigraine
Dasin
Phensal
DHCplus
NSC 5036
Durvitan
Cafalgine
Midron extra
New Cetamol
Asia migrine
Palergot-C
Vivarin
1,3,7-Trimethyl-7H-purine-2,6-dione
1,3,7-Trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3,7-Trimethyl-3,7-dihydro-purine-2,6-dione
Identifiers:
SMILES:
Cn1c(=O)c2c(ncn2C)n(C)c1=O
InChI:
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Key Properties
Melting Point
238 °C
CAS Common Chemistry
Density
1.23 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 194.194 g/mol | RDKit | |
| 194.08037556 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.23 g/cm3 @ Temp: 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 |
| 73.51 Ų | chempirical lib | |
| LogP | -1.0293 | RDKit |
| -0.4 | chempirical lib | |
| Molar Refractivity | 51.19600000000001 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.38 | chempirical lib |
Related Molecules
Other compounds with formula C8H10N4O2
