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Pentadecylic Acid
CAS: 1002-84-2 | C15H30O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1002-84-2
Molecular Formula:
C15H30O2
Molecular Mass:
242.40 g/mol
Names and Synonyms:
Pentadecylic Acid
Pentadecanoic acid
Pentadecylic acid
n-Pentadecanoic acid
14FA
NSC 28486
Identifiers:
SMILES:
CCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Key Properties
Boiling Point
339.1 °C
CAS Common Chemistry
Melting Point
52.3 °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 | 242.40 g/mol | CAS Common Chemistry |
| 242.40299999999993 g/mol | RDKit | |
| 242.2245802 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pentadecylic_acid | CAS Common Chemistry |
| Boiling Point | 339.1 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=WQEPLUUGTLDZJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52.3 °C | CAS Common Chemistry |
| Name | Pentadecanoic acid | CAS Common Chemistry |
| Pentadecylic acid | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.162200000000004 | RDKit |
| Molar Refractivity | 73.33080000000007 | RDKit |
