Back to Search
9-Hydroxynonanoic Acid
CAS: 3788-56-5 | C9H18O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3788-56-5
Molecular Formula:
C9H18O3
Molecular Mass:
174.24 g/mol
Names and Synonyms:
9-Hydroxynonanoic Acid
Nonanoic acid, 9-hydroxy-
9-Hydroxynonanoic acid
9-Hydroxypelargonic acid
ω-Hydroxynonanoic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCO
InChI:
InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)
Key Properties
Melting Point
53-54 °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 | 174.24 g/mol | CAS Common Chemistry |
| 174.23999999999998 g/mol | RDKit | |
| 174.125594436 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=AFZMICRBFKZNIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 9-Hydroxynonanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.794 | RDKit |
| Molar Refractivity | 47.040600000000026 | RDKit |
