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(±)-Carnitine
CAS: 461-06-3 | C7H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
461-06-3
Molecular Formula:
C7H15NO3
Molecular Mass:
161.20 g/mol
Names and Synonyms:
(±)-Carnitine
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, inner salt
Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, hydroxide, inner salt, DL-
1-Propanaminium, 3-carboxy-2-hydroxy-N,N,N-trimethyl-, hydroxide, inner salt, (±)-
(±)-Carnitine
DL-Carnitine
dl-Carnitine
γ-Amino-β-hydroxybutyric acid trimethylbetaine
Excitine
β-Hydroxy-γ-trimethylaminobutyric acid
Novaine
γ-Trimethyl-β-hydroxybutyrobetaine
Carnitin
Novain
Carnicor
Carnum
3-Hydroxy-4-trimethylammoniobutanoate
Miocor
Carrier
Cardiogen
Vitacarn
Miotonal
(±)-(3-Carboxy-2-hydroxypropyl)trimethylammonium hydroxide
3-Hydroxy-4-(trimethylazaniumyl)butanoate
Identifiers:
SMILES:
C[N+](C)(C)CC(O)CC(=O)[O-]
InChI:
InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3
Key Properties
Melting Point
197-198 °C (decomp)
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 | 161.20 g/mol | CAS Common Chemistry |
| 161.20099999999996 g/mol | RDKit | |
| 161.10519334 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 |
| LogP | -1.8064999999999984 | RDKit |
| Molar Refractivity | 38.5302 | RDKit |
