Back to Search
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
Names and Synonyms:
Squalane
Tetracosane, 2,6,10,15,19,23-hexamethyl-
2,6,10,15,19,23-Hexamethyltetracosane
Cosbiol
Dodecahydrosqualene
Perhydrosqualene
Robane
Spinacane
Vitabiosol
Squalane
Squalan
Fitoderm
Pripure SQV 3759
Super Squalane
Nikko Squalane
Mild Finish 20P
Cetiol SQ
Squalane N
Phtyosqualan
NSC 6851
Phytosqualan
Sophim Squalane-S
SQ-CONO
Pripure 379
Pripure 3759
Phytiane LS
Phytosqualane
Biolip P 90
Phytolane LS
Nikkol Sugar Squalane
Nikkol Refined Olive Squalane
Sugar Squalane
Identifiers:
SMILES:
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
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
Key Properties
Boiling Point
350 °C
CAS Common Chemistry
Melting Point
-38 °C
CAS Common Chemistry
Density
0.81 g/cm³
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 | 422.83 g/mol | CAS Common Chemistry |
| 422.8260000000003 g/mol | RDKit | |
| 422.48515198399997 g/mol | RDKit | |
| Density | 0.81 g/cm³ | CAS Common Chemistry |
| 0.8144 g/cm3 @ Temp: 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 |
| Molar Refractivity | 140.20399999999998 | RDKit |
