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Molecule
Methyl Heptadecanoate
CAS: 1731-92-6 · C18H36O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1731-92-6
- Molecular Formula
- C18H36O2
- Molecular Mass
- 284.48 g/mol
Identifiers
CAS Registry Number
1731-92-6
SMILES
CCCCCCCCCCCCCCCCC(=O)OC
InChI Key
HUEBIMLTDXKIPR-UHFFFAOYSA-N
InChI
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
Names and Synonyms
- Methyl Heptadecanoate Synonym
- Heptadecanoic acid, methyl ester Synonym
- Methyl margarate Synonym
- Methyl heptadecanoate Synonym
- Margaric acid methyl ester Synonym
- NSC 97364 Synonym
- A 27667 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.48 g/mol | CAS Common Chemistry |
| 284.4839999999999 g/mol | RDKit | |
| 284.484 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUEBIMLTDXKIPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30 °C | CAS Common Chemistry |
| Name | Methyl heptadecanoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 6.030800000000006 | RDKit |
| 6.0308 | RDKit | |
| 6.39 | chempirical lib | |
| Molar Refractivity | 86.94500000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 284.271530392 g/mol | RDKit |
| Boiling Point | 185 °C @ 9 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 284.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H36O2.
