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Molecule
Pentanoic Acid, 5-Amino-4-Oxo-, Hexyl Ester, Hydrochloride (1:1)
CAS: 140898-91-5 · C11H22ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140898-91-5
- Molecular Formula
- C11H22ClNO3
- Molecular Mass
- 251.75 g/mol
Identifiers
CAS Registry Number
140898-91-5
SMILES
CCCCCCOC(=O)CCC(=O)CN.Cl
InChI Key
LZYXPFZBAZTOCH-UHFFFAOYSA-N
InChI
InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H
Names and Synonyms
- Pentanoic Acid, 5-Amino-4-Oxo-, Hexyl Ester, Hydrochloride (1:1) Synonym
- Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride (1:1) Synonym
- Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride Synonym
- n-Hexyl 5-aminolevulinate hydrochloride Synonym
- Hexyl 5-aminolevulinate hydrochloride Synonym
- Hexaminolevulinate hydrochloride Synonym
- P 1206 Synonym
- Hexvix Synonym
- SML 1637 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.75 g/mol | CAS Common Chemistry |
| 251.75399999999996 g/mol | RDKit | |
| 251.754 g/mol | RDKit | |
| 251.751 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OCCCCCC)CCC(=O)CN | CAS Common Chemistry |
| InChI | InChI=1S/C11H21NO3.ClH/c1-2-3-4-5-8-15-11(14)7-6-10(13)9-12;/h2-9,12H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=LZYXPFZBAZTOCH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145.0-147.0 °C | CAS Common Chemistry |
| Name | Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.39 Ų | RDKit |
| LogP | 1.8397000000000001 | RDKit |
| 1.8397 | RDKit | |
| Molar Refractivity | 65.64440000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 251.128821244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 251.75 g/mol. Edit any field — others recompute live.
