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Molecule
Squalane
CAS: 111-01-3 · C30H62
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-01-3
- Molecular Formula
- C30H62
- Molecular Mass
- 422.83 g/mol
Identifiers
CAS Registry Number
111-01-3
SMILES
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
InChI Key
PRAKJMSDJKAYCZ-UHFFFAOYSA-N
InChI
InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3
Names and Synonyms
- Squalane Common Name
- Tetracosane, 2,6,10,15,19,23-hexamethyl- Synonym
- 2,6,10,15,19,23-Hexamethyltetracosane Synonym
- Cosbiol Synonym
- Dodecahydrosqualene Synonym
- Perhydrosqualene Synonym
- Robane Synonym
- Spinacane Synonym
- Vitabiosol Synonym
- Squalane Synonym
- Squalan Synonym
- Fitoderm Synonym
- Pripure SQV 3759 Synonym
- Super Squalane Synonym
- Nikko Squalane Synonym
- Mild Finish 20P Synonym
- Cetiol SQ Synonym
- Squalane N Synonym
- Phtyosqualan Synonym
- NSC 6851 Synonym
- Phytosqualan Synonym
- Sophim Squalane-S Synonym
- SQ-CONO Synonym
- Pripure 379 Synonym
- Pripure 3759 Synonym
- Phytiane LS Synonym
- Phytosqualane Synonym
- Biolip P 90 Synonym
- Phytolane LS Synonym
- Nikkol Sugar Squalane Synonym
- Nikkol Refined Olive Squalane Synonym
- Sugar Squalane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 422.83 g/mol | CAS Common Chemistry |
| 422.8260000000003 g/mol | RDKit | |
| 422.826 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8144 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Squalane | CAS Common Chemistry |
| Boiling Point | 350 °C | CAS Common Chemistry |
| Canonical SMILES | CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H62/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h25-30H,9-24H2,1-8H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PRAKJMSDJKAYCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -38 °C | CAS Common Chemistry |
| Name | Squalane | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 11.08439999999999 | RDKit |
| 11.0844 | RDKit | |
| 11.95 | chempirical lib | |
| Molar Refractivity | 140.20399999999998 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 422.48515198399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 422.83 g/mol; density = 0.810 g/mL. Edit any field — others recompute live.
