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Molecule
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
Identifiers
CAS Registry Number
506-12-7
SMILES
CCCCCCCCCCCCCCCCC(=O)O
InChI Key
KEMQGTRYUADPNZ-UHFFFAOYSA-N
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)
Names and Synonyms
- Margaric Acid Synonym
- Heptadecanoic acid Synonym
- n-Heptadecoic acid Synonym
- n-Heptadecylic acid Synonym
- Margaric acid Synonym
- Margarinic acid Synonym
- n-Heptadecanoic acid Synonym
- NSC 3743 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.46 g/mol | CAS Common Chemistry |
| 270.4569999999999 g/mol | RDKit | |
| 270.457 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8532 g/cm3 @ 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 |
| 5.9424 | RDKit | |
| 6.0 | chempirical lib | |
| Molar Refractivity | 82.56480000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 270.255880328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 270.46 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H34O2.
