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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 Weight:
194.194 g/mol
Names and Synonyms:
Caffeine
1,3,7-Trimethyl-3,7-dihydro-purine-2,6-dione
1,3,7-Trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
1,3,7-Trimethyl-7H-purine-2,6-dione
Vivarin
Palergot-C
Asia migrine
New Cetamol
Midron extra
Cafalgine
Durvitan
NSC 5036
DHCplus
Phensal
Dasin
Wigraine
Miudol
Synalgos
Stay Alert
Diurex
Caffedrine
Shape Plus
7-Methyltheophylline
Tri-Aqua
Stim
Refresh'n
Mateina
Cafeina
Koffein
Alert-Pep
Cafipel
Caffein
1,3,7-Trimethylxanthine
1,3,7-Trimethyl-2,6-dioxopurine
Theine
Thein
No-Doz
Methyltheobromine
Guaranine
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Caffeine
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 194.19 g/mol | Legacy Database |
| density | 1.23 g/cm³ | Legacy Database |
| cas-canonical-smile | O=C1C2=C(N=CN2C)N(C(=O)N1C)C None | Legacy Database |
| cas-density | 1.23 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RYYVLZVUVIJVGH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 238 °C None | Legacy Database |
| cas-name | Caffeine None | Legacy Database |
| LogP | -1.0293 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 194.194 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 194.08037556 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 61.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 51.19600000000001 | RDKit |
