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Molecule
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
Identifiers
CAS Registry Number
111-82-0
SMILES
CCCCCCCCCCCC(=O)OC
InChI Key
UQDUPQYQJKYHQI-UHFFFAOYSA-N
InChI
InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3-12H2,1-2H3
Names and Synonyms
- Methyl Laurate Common Name
- Dodecanoic acid, methyl ester Synonym
- Lauric acid, methyl ester Synonym
- Metholene 2296 Synonym
- Methyl dodecanoate Synonym
- Methyl laurate Synonym
- Methyl laurinate Synonym
- Uniphat A 40 Synonym
- Methyl dodecylate Synonym
- Methyl n-dodecanoate Synonym
- Stepan C 40 Synonym
- CE 1295 Synonym
- Pastell M 12 Synonym
- Emery 2296 Synonym
- Texaprint SDM 100 Synonym
- CE 1290 Synonym
- Edenor ME-C 1298-100 Synonym
- NSC 5027 Synonym
- Agnique ME 1270U Synonym
- Agnique ME 1290 Synonym
- Agnique ME 1298 Synonym
- Exceparl ML 85 Synonym
- Radia 7118 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.35 g/mol | CAS Common Chemistry |
| 214.34899999999996 g/mol | RDKit | |
| 214.349 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8702 g/cm3 @ 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 |
| 4.0803 | RDKit | |
| 4.44 | chempirical lib | |
| Molar Refractivity | 63.860000000000056 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 214.193280072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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Quick conversion
MW = 214.35 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H26O2.
