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Molecule
(±)-Acetylcarnitine Chloride
CAS: 2504-11-2 · C9H18ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2504-11-2
- Molecular Formula
- C9H18ClNO4
- Molecular Mass
- 239.70 g/mol
Identifiers
CAS Registry Number
2504-11-2
SMILES
CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C.Cl
InChI Key
JATPLOXBFFRHDN-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H
Names and Synonyms
- (±)-Acetylcarnitine Chloride Common Name
- 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride (1:1) Synonym
- Ammonium, (3-carboxy-2-hydroxypropyl)trimethyl-, chloride, acetate, (±)- Synonym
- 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride, (±)- Synonym
- 1-Propanaminium, 2-(acetyloxy)-3-carboxy-N,N,N-trimethyl-, chloride Synonym
- (±)-Acetylcarnitine chloride Synonym
- Acetyl dl-carnitine chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.70 g/mol | CAS Common Chemistry |
| 239.69899999999998 g/mol | RDKit | |
| 239.699 g/mol | RDKit | |
| 239.696 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(OC(CC(=O)O)C[N+](C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JATPLOXBFFRHDN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-Acetylcarnitine chloride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.43 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | -0.813899999999999 | RDKit |
| -0.8139 | RDKit | |
| Molar Refractivity | 55.32540000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 239.092435736 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 |
|---|
200 ppm
180
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0 ppm
| 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 = 239.70 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18ClNO4.
