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Molecule
Melissic Acid
CAS: 506-50-3 · C30H60O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 506-50-3
- Molecular Formula
- C30H60O2
- Molecular Mass
- 452.81 g/mol
Identifiers
CAS Registry Number
506-50-3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
VHOCUJPBKOZGJD-UHFFFAOYSA-N
InChI
InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32)
Names and Synonyms
- Melissic Acid Synonym
- Triacontanoic acid Synonym
- Melissic acid Synonym
- n-Triacontanoic acid Synonym
- Myricic acid Synonym
- NSC 53832 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 452.81 g/mol | CAS Common Chemistry |
| 452.8080000000004 g/mol | RDKit | |
| 452.808 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Melissic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C30H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h2-29H2,1H3,(H,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=VHOCUJPBKOZGJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93.6 °C | CAS Common Chemistry |
| Name | Triacontanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 11.013699999999991 | RDKit |
| 11.0137 | RDKit | |
| 11.07 | chempirical lib | |
| Molar Refractivity | 142.58579999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9667 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 452.4593311599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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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MW = 452.81 g/mol. Edit any field — others recompute live.
