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Molecule
Squalene
CAS: 111-02-4 · C30H50
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-02-4
- Molecular Formula
- C30H50
- Molecular Mass
- 410.73 g/mol
Identifiers
CAS Registry Number
111-02-4
SMILES
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(C)CC/C=C(C)CCC=C(C)C
InChI Key
YYGNTYWPHWGJRM-AAJYLUCBSA-N
InChI
InChI=1S/C30H50/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/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
Names and Synonyms
- Squalene Common Name
- 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)- Synonym
- 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)- Synonym
- (6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene Synonym
- Spinacene Synonym
- all-trans-Squalene Synonym
- trans-Squalene Synonym
- Squalene Synonym
- Spinacen Synonym
- Squalen Synonym
- (E,E,E,E)-Squalene Synonym
- Nikko Squalane EX Synonym
- Super Squalene Synonym
- AddaVax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.73 g/mol | CAS Common Chemistry |
| 410.73000000000025 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8596 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Squalene | CAS Common Chemistry |
| Canonical SMILES | C(=C(C)C)CCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H50/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/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+ | CAS Common Chemistry |
| InChI Key | InChIKey=YYGNTYWPHWGJRM-AAJYLUCBSA-N | CAS Common Chemistry |
| Melting Point | <-20 °C | CAS Common Chemistry |
| Name | Squalene | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 10.60499999999999 | RDKit |
| 10.605 | RDKit | |
| 9.81 | chempirical lib | |
| Molar Refractivity | 140.05999999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 410.3912516 g/mol | RDKit |
| Boiling Point | 284-285 °C @ 25 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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 = 410.73 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
