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Molecule
2-Hydroxyoctanoic Acid
CAS: 617-73-2 · C8H16O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 617-73-2
- Molecular Formula
- C8H16O3
- Molecular Mass
- 160.21 g/mol
Identifiers
CAS Registry Number
617-73-2
SMILES
CCCCCCC(O)C(=O)O
InChI Key
JKRDADVRIYVCCY-UHFFFAOYSA-N
InChI
InChI=1S/C8H16O3/c1-2-3-4-5-6-7(9)8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
Names and Synonyms
- 2-Hydroxyoctanoic Acid Synonym
- Octanoic acid, 2-hydroxy- Synonym
- 2-Hydroxyoctanoic acid Synonym
- α-Hydroxycaprylic acid Synonym
- α-Hydroxyoctanoic acid Synonym
- 2-Hydroxycaprylic acid Synonym
- α-Hydroxy-n-caprylic acid Synonym
- (±)-α-Hydroxycaprylic acid Synonym
- DL-2-Hydroxycaprylic acid Synonym
- (±)-2-Hydroxyoctanoic acid Synonym
- DL-2-Hydroxyoctanoic acid Synonym
- NSC 189703 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.21 g/mol | CAS Common Chemistry |
| 160.213 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 |
| 1.4023 | RDKit | |
| Molar Refractivity | 42.4016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 160.109944372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 160.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O3.
