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Molecule
(±)-Adrenaline
CAS: 329-65-7 · C9H13NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 329-65-7
- Molecular Formula
- C9H13NO3
- Molecular Mass
- 183.21 g/mol
Identifiers
CAS Registry Number
329-65-7
SMILES
CNCC(O)c1ccc(O)c(O)c1
InChI Key
UCTWMZQNUQWSLP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3
Names and Synonyms
- (±)-Adrenaline Common Name
- 1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]- Synonym
- Benzyl alcohol, 3,4-dihydroxy-α-[(methylamino)methyl]-, (±)- Synonym
- 1,2-Benzenediol, 4-[1-hydroxy-2-(methylamino)ethyl]-, (±)- Synonym
- 4-[1-Hydroxy-2-(methylamino)ethyl]-1,2-benzenediol Synonym
- Epirenamine Synonym
- (±)-Adrenaline Synonym
- dl-Epinephrine Synonym
- (±)-Epinephrine Synonym
- dl-Adrenaline Synonym
- DL-Adrenaline Synonym
- Racepinefrine Synonym
- 2-(Methylamino)-1-(3,4-dihydroxyphenyl)ethanol Synonym
- 1-(3,4-Dihydroxy)phenyl-2-methylaminoethanol Synonym
- Racepinephrine Synonym
- 2-Hydroxy-4-[1-hydroxy-2-(methylazaniumyl)ethyl]phenolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.21 g/mol | CAS Common Chemistry |
| 183.207 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1O)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UCTWMZQNUQWSLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C | CAS Common Chemistry |
| Name | (±)-Adrenaline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.72 Ų | RDKit |
| LogP | 0.35060000000000013 | RDKit |
| 0.3506 | RDKit | |
| Molar Refractivity | 48.658100000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 183.089543276 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 183.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO3.
