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Molecule
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
Identifiers
CAS Registry Number
3788-56-5
SMILES
O=C(O)CCCCCCCCO
InChI Key
AFZMICRBFKZNIH-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O3/c10-8-6-4-2-1-3-5-7-9(11)12/h10H,1-8H2,(H,11,12)
Names and Synonyms
- 9-Hydroxynonanoic Acid Synonym
- Nonanoic acid, 9-hydroxy- Synonym
- 9-Hydroxynonanoic acid Synonym
- 9-Hydroxypelargonic acid Synonym
- ω-Hydroxynonanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.23999999999998 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 174.125594436 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O3.
