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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
Names and Synonyms:
Methyl Triacontanoate
Triacontanoic acid, methyl ester
Methyl melissate
Methyl melissicate
Methyl triacontanoate
NSC 20743
Methyl ester of n-triaconatanoic acid
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC
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
Key Properties
Melting Point
71.5 °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 | 466.84 g/mol | CAS Common Chemistry |
| 466.83500000000043 g/mol | RDKit | |
| 466.4749812239999 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 |
| Molar Refractivity | 146.9659999999999 | RDKit |
