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Methyl Pentadecanoate
CAS: 7132-64-1 | C16H32O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7132-64-1
Molecular Formula:
C16H32O2
Molecular Mass:
256.43 g/mol
Names and Synonyms:
Methyl Pentadecanoate
Pentadecanoic acid, methyl ester
Methyl pentadecanoate
Methyl n-pentadecanoate
Identifiers:
SMILES:
CCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
Key Properties
Boiling Point
141.5 °C
CAS Common Chemistry
Melting Point
18.5 °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 | 256.43 g/mol | CAS Common Chemistry |
| 256.4299999999999 g/mol | RDKit | |
| 256.240230264 g/mol | RDKit | |
| Boiling Point | 141.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XIUXKAZJZFLLDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.5 °C | CAS Common Chemistry |
| Name | Methyl pentadecanoate | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 5.250600000000005 | RDKit |
| Molar Refractivity | 77.71100000000007 | RDKit |
