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Juniperic Acid
CAS: 506-13-8 | C16H32O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
506-13-8
Molecular Formula:
C16H32O3
Molecular Mass:
272.43 g/mol
Names and Synonyms:
Juniperic Acid
Hexadecanoic acid, 16-hydroxy-
Juniperic acid
16-Hydroxyhexadecanoic acid
16-Hydroxypalmitic acid
Palmitic acid, 16-hydroxy-
ω-Hydroxypalmitic acid
ω-Hydroxyhexadecanoic acid
NSC 159292
Lanopalmitic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCCO
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)
Key Properties
Melting Point
98 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.43 g/mol | CAS Common Chemistry |
| 272.42899999999986 g/mol | RDKit | |
| 272.235144884 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 |
| Molar Refractivity | 79.35960000000006 | RDKit |
