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Molecule
12-Hydroxydodecanoic Acid
CAS: 505-95-3 · C12H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-95-3
- Molecular Formula
- C12H24O3
- Molecular Mass
- 216.32 g/mol
Identifiers
CAS Registry Number
505-95-3
SMILES
O=C(O)CCCCCCCCCCCO
InChI Key
ZDHCZVWCTKTBRY-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
Names and Synonyms
- 12-Hydroxydodecanoic Acid Synonym
- Dodecanoic acid, 12-hydroxy- Synonym
- 12-Hydroxydodecanoic acid Synonym
- 12-Hydroxylauric acid Synonym
- ω-Hydroxydodecanoic acid Synonym
- ω-Hydroxylauric acid Synonym
- NSC 159293 Synonym
- NSC 664211 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.32 g/mol | CAS Common Chemistry |
| 216.32099999999994 g/mol | RDKit | |
| 216.321 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.973 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDHCZVWCTKTBRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-84 °C | CAS Common Chemistry |
| Name | 12-Hydroxydodecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.964300000000002 | RDKit |
| 2.9643 | RDKit | |
| Molar Refractivity | 60.89160000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9167 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 216.172544628 g/mol | RDKit |
| Boiling Point | 102-103 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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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Quick conversion
MW = 216.32 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O3.
