Back to Search
Molecule
Montanic Acid
CAS: 506-48-9 · C28H56O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 506-48-9
- Molecular Formula
- C28H56O2
- Molecular Mass
- 424.75 g/mol
Identifiers
CAS Registry Number
506-48-9
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
UTOPWMOLSKOLTQ-UHFFFAOYSA-N
InChI
InChI=1S/C28H56O2/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/h2-27H2,1H3,(H,29,30)
Names and Synonyms
- Montanic Acid Synonym
- n-Octacosanoic acid Synonym
- Licowax S Synonym
- NSC 407311 Synonym
- HW-SW Synonym
- Licowax SFL Synonym
- Octacosanoic acid Synonym
- Montanic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 424.75 g/mol | CAS Common Chemistry |
| 424.7540000000003 g/mol | RDKit | |
| 424.754 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Montanic_acid | CAS Common Chemistry |
| Boiling Point | 86-86.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C28H56O2/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/h2-27H2,1H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=UTOPWMOLSKOLTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90.9 °C | CAS Common Chemistry |
| Name | Octacosanoic acid | CAS Common Chemistry |
| Montanic acid | CAS Common Chemistry | |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 26 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 10.233499999999996 | RDKit |
| 10.2335 | RDKit | |
| 10.29 | chempirical lib | |
| Molar Refractivity | 133.35180000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9643 | RDKit |
| 0.96 | chempirical lib | |
| Exact Mass | 424.4280310319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 424.75 g/mol. Edit any field — others recompute live.
