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Molecule
10-Hydroxydecanoic Acid
CAS: 1679-53-4 · C10H20O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1679-53-4
- Molecular Formula
- C10H20O3
- Molecular Mass
- 188.27 g/mol
Identifiers
CAS Registry Number
1679-53-4
SMILES
O=C(O)CCCCCCCCCO
InChI Key
YJCJVMMDTBEITC-UHFFFAOYSA-N
InChI
InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13)
Names and Synonyms
- 10-Hydroxydecanoic Acid Systematic Name
- Decanoic acid, 10-hydroxy- Synonym
- 10-Hydroxydecanoic acid Synonym
- NSC 15139 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.27 g/mol | CAS Common Chemistry |
| 188.26699999999997 g/mol | RDKit | |
| 188.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/10-Hydroxydecanoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H20O3/c11-9-7-5-3-1-2-4-6-8-10(12)13/h11H,1-9H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YJCJVMMDTBEITC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 75.5-76.5 °C | CAS Common Chemistry |
| Name | 10-Hydroxydecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.1841000000000004 | RDKit |
| 2.1841 | RDKit | |
| Molar Refractivity | 51.65760000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 188.1412445 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 = 188.27 g/mol. Edit any field — others recompute live.
