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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
Common Name
1,3,7-Trimethyl-3,7-dihydro-purine-2,6-dione
Synonym
1,3,7-Trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Synonym
1,3,7-Trimethyl-7H-purine-2,6-dione
Synonym
Vivarin
Synonym
Palergot-C
Synonym
Asia migrine
Synonym
New Cetamol
Synonym
Midron extra
Synonym
Cafalgine
Synonym
Durvitan
Synonym
NSC 5036
Synonym
DHCplus
Synonym
Phensal
Synonym
Dasin
Synonym
Wigraine
Synonym
Miudol
Synonym
Synalgos
Synonym
Stay Alert
Synonym
Diurex
Synonym
Caffedrine
Synonym
Shape Plus
Synonym
7-Methyltheophylline
Synonym
Tri-Aqua
Synonym
Stim
Synonym
Refresh'n
Synonym
Mateina
Synonym
Cafeina
Synonym
Koffein
Synonym
Alert-Pep
Synonym
Cafipel
Synonym
Caffein
Synonym
1,3,7-Trimethylxanthine
Synonym
1,3,7-Trimethyl-2,6-dioxopurine
Synonym
Theine
Synonym
Thein
Synonym
No-Doz
Synonym
Methyltheobromine
Synonym
Guaranine
Synonym
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione
Synonym
Caffeine
Synonym
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-
Synonym
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 |