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Molecule
(±)-Carnitine
CAS: 461-06-3 · C7H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 461-06-3
- Molecular Formula
- C7H15NO3
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
461-06-3
SMILES
C[N+](C)(C)CC(O)CC(=O)[O-]
InChI Key
PHIQHXFUZVPYII-UHFFFAOYSA-N
InChI
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
Names and Synonyms
- (±)-Carnitine Common Name
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt Synonym
- Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, DL- Synonym
- 1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (±)- Synonym
- (±)-Carnitine Synonym
- DL-Carnitine Synonym
- dl-Carnitine Synonym
- γ-Amino-β-hydroxybutyric acid trimethylbetaine Synonym
- Excitine Synonym
- β-Hydroxy-γ-trimethylaminobutyric acid Synonym
- Novaine Synonym
- γ-Trimethyl-β-hydroxybutyrobetaine Synonym
- Carnitin Synonym
- Novain Synonym
- Carnicor Synonym
- Carnum Synonym
- 3-Hydroxy-4-trimethylammoniobutanoate Synonym
- Miocor Synonym
- Carrier Synonym
- Cardiogen Synonym
- Vitacarn Synonym
- Miotonal Synonym
- (±)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide Synonym
- 3-Hydroxy-4-(trimethylazaniumyl)butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.20099999999996 g/mol | RDKit | |
| 161.201 g/mol | RDKit | |
| Canonical SMILES | O=C([O-])CC(O)C[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHIQHXFUZVPYII-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C (decomp) | CAS Common Chemistry |
| Name | (±)-Carnitine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 60.36 Ų | RDKit |
| 58.53 Ų | chempirical lib | |
| LogP | -1.8064999999999984 | RDKit |
| -1.8065 | RDKit | |
| Molar Refractivity | 38.5302 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 161.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H15NO3.
