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Molecule
Methyl Triacontanoate
CAS: 629-83-4 · C31H62O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-83-4
- Molecular Formula
- C31H62O2
- Molecular Mass
- 466.84 g/mol
Identifiers
CAS Registry Number
629-83-4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
InChI Key
BIRUBGLRQLAEFF-UHFFFAOYSA-N
InChI
InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3
Names and Synonyms
- Methyl Triacontanoate Synonym
- Triacontanoic acid, methyl ester Synonym
- Methyl melissate Synonym
- Methyl melissicate Synonym
- Methyl triacontanoate Synonym
- NSC 20743 Synonym
- Methyl ester of n-triaconatanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 466.84 g/mol | CAS Common Chemistry |
| 466.83500000000043 g/mol | RDKit | |
| 466.835 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C31H62O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-2/h3-30H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BIRUBGLRQLAEFF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71.5 °C | CAS Common Chemistry |
| Name | Methyl triacontanoate | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 11.10209999999999 | RDKit |
| 11.1021 | RDKit | |
| 11.46 | chempirical lib | |
| Molar Refractivity | 146.9659999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9677 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 466.4749812239999 g/mol | RDKit |
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
160
140
120
100
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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 = 466.84 g/mol. Edit any field — others recompute live.
