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Molecule
2-Hydroxyhexadecanoic Acid
CAS: 764-67-0 · C16H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 764-67-0
- Molecular Formula
- C16H32O3
- Molecular Mass
- 272.43 g/mol
Identifiers
CAS Registry Number
764-67-0
SMILES
CCCCCCCCCCCCCCC(O)C(=O)O
InChI Key
JGHSBPIZNUXPLA-UHFFFAOYSA-N
InChI
InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19)
Names and Synonyms
- 2-Hydroxyhexadecanoic Acid Synonym
- Hexadecanoic acid, 2-hydroxy- Synonym
- 2-Hydroxyhexadecanoic acid Synonym
- α-Hydroxypalmitic acid Synonym
- 2-Hydroxypalmitic acid Synonym
- α-Hydroxyhexadecanoic acid Synonym
- (±)-α-Hydroxypalmitic acid Synonym
- DL-2-Hydroxypalmitic acid Synonym
- (±)-2-Hydroxyhexadecanoic acid Synonym
- DL-2-Hydroxyhexadecanoic acid Synonym
- NSC 2097 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.43 g/mol | CAS Common Chemistry |
| 272.4289999999999 g/mol | RDKit | |
| 272.429 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15,17H,2-14H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=JGHSBPIZNUXPLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.5 °C | CAS Common Chemistry |
| Name | 2-Hydroxyhexadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 4.523100000000004 | RDKit |
| 4.5231 | RDKit | |
| Molar Refractivity | 79.33760000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9375 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 272.235144884 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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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MW = 272.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H32O3.
