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Molecule
Methyl Decanoate
CAS: 110-42-9 · C11H22O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-42-9
- Molecular Formula
- C11H22O2
- Molecular Mass
- 186.30 g/mol
Identifiers
CAS Registry Number
110-42-9
SMILES
CCCCCCCCCC(=O)OC
InChI Key
YRHYCMZPEVDGFQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3
Names and Synonyms
- Methyl Decanoate Synonym
- Decanoic acid, methyl ester Synonym
- Metholene 2095 Synonym
- Methyl caprate Synonym
- Methyl caprinate Synonym
- Methyl decanoate Synonym
- Uniphat A 30 Synonym
- Capric acid methyl ester Synonym
- Methyl n-caprate Synonym
- Methyl n-decanoate Synonym
- Pastell M 10 Synonym
- Estasol MD 10 Synonym
- C 1098 Synonym
- NSC 3713 Synonym
- CE 1095 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.30 g/mol | CAS Common Chemistry |
| 186.295 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8730 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OC)CCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H22O2/c1-3-4-5-6-7-8-9-10-11(12)13-2/h3-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRHYCMZPEVDGFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -18 °C | CAS Common Chemistry |
| Name | Methyl decanoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3001000000000023 | RDKit |
| 3.3001 | RDKit | |
| Molar Refractivity | 54.62600000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9091 | RDKit |
| 0.91 | chempirical lib | |
| Exact Mass | 186.161979944 g/mol | RDKit |
| Boiling Point | 224 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 186.30 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H22O2.
