Back to Search
Pentanoic Acid, 5-Amino-4-Oxo-, Hexyl Ester, Hydrochloride (1:1)
CAS: 140898-91-5 | C11H22ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140898-91-5
Molecular Formula:
C11H22ClNO3
Molecular Mass:
251.75 g/mol
Names and Synonyms:
Pentanoic Acid, 5-Amino-4-Oxo-, Hexyl Ester, Hydrochloride (1:1)
Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride (1:1)
Pentanoic acid, 5-amino-4-oxo-, hexyl ester, hydrochloride
n-Hexyl 5-aminolevulinate hydrochloride
Hexyl 5-aminolevulinate hydrochloride
Hexaminolevulinate hydrochloride
P 1206
Hexvix
SML 1637
Identifiers:
SMILES:
CCCCCCOC(=O)CCC(=O)CN.Cl
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
Key Properties
Melting Point
145.0-147.0 °C
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 | 251.75 g/mol | CAS Common Chemistry |
| 251.75399999999996 g/mol | RDKit | |
| 251.128821244 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 65.64440000000003 | RDKit |
