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Molecule
Juniperic Acid
CAS: 506-13-8 · C16H32O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 506-13-8
- Molecular Formula
- C16H32O3
- Molecular Mass
- 272.43 g/mol
Identifiers
CAS Registry Number
506-13-8
SMILES
O=C(O)CCCCCCCCCCCCCCCO
InChI Key
UGAGPNKCDRTDHP-UHFFFAOYSA-N
InChI
InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)
Names and Synonyms
- Juniperic Acid Synonym
- Hexadecanoic acid, 16-hydroxy- Synonym
- Juniperic acid Synonym
- 16-Hydroxyhexadecanoic acid Synonym
- 16-Hydroxypalmitic acid Synonym
- Palmitic acid, 16-hydroxy- Synonym
- ω-Hydroxypalmitic acid Synonym
- ω-Hydroxyhexadecanoic acid Synonym
- NSC 159292 Synonym
- Lanopalmitic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.43 g/mol | CAS Common Chemistry |
| 272.42899999999986 g/mol | RDKit | |
| 272.429 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Juniperic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=UGAGPNKCDRTDHP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 16-Hydroxyhexadecanoic acid | CAS Common Chemistry |
| Juniperic acid | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 4.5247000000000055 | RDKit |
| 4.5247 | RDKit | |
| Molar Refractivity | 79.35960000000006 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...
10 ppm
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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.
