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Molecule
Methyl Palmitoleate
CAS: 1120-25-8 · C17H32O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1120-25-8
- Molecular Formula
- C17H32O2
- Molecular Mass
- 268.44 g/mol
Identifiers
CAS Registry Number
1120-25-8
SMILES
CCCCCC/C=CCCCCCCCC(=O)OC
InChI Key
IZFGRAGOVZCUFB-HJWRWDBZSA-N
InChI
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8-
Names and Synonyms
- Methyl Palmitoleate Synonym
- 9-Hexadecenoic acid, methyl ester, (9Z)- Synonym
- 9-Hexadecenoic acid, methyl ester, (Z)- Synonym
- Palmitoleic acid methyl ester Synonym
- Methyl palmitoleate Synonym
- Methyl palmitoleinate Synonym
- Methyl cis-hexadec-9-enoate Synonym
- Methyl (Z)-9-hexadecenoate Synonym
- Methyl (9Z)-hexadecenoate Synonym
- Methyl Z-9-hexadecanoic acid Synonym
- Methyl cis-9-hexadecenoate Synonym
- (Z)-9-Hexadecenoic acid, methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.44 g/mol | CAS Common Chemistry |
| 268.4409999999999 g/mol | RDKit | |
| 268.441 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCCCCCCC=CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h8-9H,3-7,10-16H2,1-2H3/b9-8- | CAS Common Chemistry |
| InChI Key | InChIKey=IZFGRAGOVZCUFB-HJWRWDBZSA-N | CAS Common Chemistry |
| Melting Point | 33.9 °C | CAS Common Chemistry |
| Name | Methyl palmitoleate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 5.416700000000005 | RDKit |
| 5.4167 | RDKit | |
| 5.64 | chempirical lib | |
| Molar Refractivity | 82.23400000000007 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8235 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 268.240230264 g/mol | RDKit |
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 = 268.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H32O2.
