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15-Hydroxypentadecanoic Acid
CAS: 4617-33-8 | C15H30O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4617-33-8
Molecular Formula:
C15H30O3
Molecular Mass:
258.40 g/mol
Names and Synonyms:
15-Hydroxypentadecanoic Acid
Pentadecanoic acid, 15-hydroxy-
15-Hydroxypentadecanoic acid
14-Hydroxy-1-tetradecanecarboxylic acid
ω-Hydroxypentadecanoic acid
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCCCCCO
InChI:
InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18)
Key Properties
Boiling Point
174-220 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
81-82 °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 | 258.40 g/mol | CAS Common Chemistry |
| 258.4019999999999 g/mol | RDKit | |
| 258.21949482 g/mol | RDKit | |
| Boiling Point | 174-220 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCO | CAS Common Chemistry |
| InChI | InChI=1S/C15H30O3/c16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15(17)18/h16H,1-14H2,(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=BZUNJUAMQZRJIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81-82 °C | CAS Common Chemistry |
| Name | 15-Hydroxypentadecanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.134600000000004 | RDKit |
| Molar Refractivity | 74.74260000000005 | RDKit |
