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Molecule
1-Triacontanol
CAS: 593-50-0 · C30H62O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 593-50-0
- Molecular Formula
- C30H62O
- Molecular Mass
- 438.83 g/mol
Identifiers
CAS Registry Number
593-50-0
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChI Key
REZQBEBOWJAQKS-UHFFFAOYSA-N
InChI
InChI=1S/C30H62O/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/h31H,2-30H2,1H3
Names and Synonyms
- 1-Triacontanol Synonym
- NSC 402492 Synonym
- NSC 405588 Synonym
- 1-Triacontanol Synonym
- n-Triacontanol Synonym
- Myricyl alcohol Synonym
- Melissyl alcohol Synonym
- Triacontyl alcohol Synonym
- Triacontanol Synonym
- Prosopol Synonym
- Miraculan Synonym
- 1-Hydroxytriacontane Synonym
- Well-Bloom Synonym
- Nutron Synonym
- Ultria Synonym
- Tomatex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 438.83 g/mol | CAS Common Chemistry |
| 438.8250000000004 g/mol | RDKit | |
| 438.825 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Triacontanol | CAS Common Chemistry |
| Canonical SMILES | OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C30H62O/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/h31H,2-30H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=REZQBEBOWJAQKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88 °C | CAS Common Chemistry |
| Name | 1-Triacontanol | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 28 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 10.92139999999999 | RDKit |
| 10.9214 | RDKit | |
| 11.66 | chempirical lib | |
| Molar Refractivity | 142.0358 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 438.48006660399994 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
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
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MW = 438.83 g/mol. Edit any field — others recompute live.
