Back to Search
2-Hydroxyoctanoic Acid
CAS: 617-73-2 | C8H16O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
617-73-2
Molecular Formula:
C8H16O3
Molecular Mass:
160.21 g/mol
Names and Synonyms:
2-Hydroxyoctanoic Acid
Octanoic acid, 2-hydroxy-
2-Hydroxyoctanoic acid
α-Hydroxycaprylic acid
α-Hydroxyoctanoic acid
2-Hydroxycaprylic acid
α-Hydroxy-n-caprylic acid
(±)-α-Hydroxycaprylic acid
DL-2-Hydroxycaprylic acid
(±)-2-Hydroxyoctanoic acid
DL-2-Hydroxyoctanoic acid
NSC 189703
Identifiers:
SMILES:
CCCCCCC(O)C(=O)O
InChI:
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
Key Properties
Melting Point
70 °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 | 160.21 g/mol | CAS Common Chemistry |
| 160.213 g/mol | RDKit | |
| 160.109944372 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JKRDADVRIYVCCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | 2-Hydroxyoctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.4022999999999999 | RDKit |
| Molar Refractivity | 42.4016 | RDKit |
