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Margaric Acid
CAS: 506-12-7 | C17H34O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
506-12-7
Molecular Formula:
C17H34O2
Molecular Mass:
270.46 g/mol
Names and Synonyms:
Margaric Acid
Heptadecanoic acid
n-Heptadecoic acid
n-Heptadecylic acid
Margaric acid
Margarinic acid
n-Heptadecanoic acid
NSC 3743
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
Key Properties
Boiling Point
363.8 °C
CAS Common Chemistry
Melting Point
61.3 °C
CAS Common Chemistry
Density
0.85 g/cm³
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 | 270.46 g/mol | CAS Common Chemistry |
| 270.4569999999999 g/mol | RDKit | |
| 270.255880328 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8532 g/cm3 @ Temp: 60 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Margaric_acid | CAS Common Chemistry |
| Boiling Point | 363.8 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) | CAS Common Chemistry |
| InChI Key | InChIKey=KEMQGTRYUADPNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.3 °C | CAS Common Chemistry |
| Name | Heptadecanoic acid | CAS Common Chemistry |
| Margaric acid | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 5.9424000000000055 | RDKit |
| Molar Refractivity | 82.56480000000008 | RDKit |
