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Methyl Laurate
CAS: 111-82-0 | C13H26O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-82-0
Molecular Formula:
C13H26O2
Molecular Mass:
214.35 g/mol
Names and Synonyms:
Methyl Laurate
Dodecanoic acid, methyl ester
Lauric acid, methyl ester
Metholene 2296
Methyl dodecanoate
Methyl laurate
Methyl laurinate
Uniphat A 40
Methyl dodecylate
Methyl n-dodecanoate
Stepan C 40
CE 1295
Pastell M 12
Emery 2296
Texaprint SDM 100
CE 1290
Edenor ME-C 1298-100
NSC 5027
Agnique ME 1270U
Agnique ME 1290
Agnique ME 1298
Exceparl ML 85
Radia 7118
Identifiers:
SMILES:
CCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
Key Properties
Boiling Point
267 °C
CAS Common Chemistry
Melting Point
5.2 °C
CAS Common Chemistry
Density
0.87 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 | 214.35 g/mol | CAS Common Chemistry |
| 214.34899999999996 g/mol | RDKit | |
| 214.193280072 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8702 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 267 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQDUPQYQJKYHQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.2 °C | CAS Common Chemistry |
| Name | Methyl laurate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.080300000000003 | RDKit |
| Molar Refractivity | 63.860000000000056 | RDKit |
