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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
Names and Synonyms:
Squalene
2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (6E,10E,14E,18E)-
2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-
(6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
Spinacene
all-trans-Squalene
trans-Squalene
Squalene
Spinacen
Squalen
(E,E,E,E)-Squalene
Nikko Squalane EX
Super Squalene
AddaVax
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(C)CC/C=C(C)CCC=C(C)C
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+
Key Properties
Boiling Point
284-285 °C @ Press: 25 Torr
CAS Common Chemistry
Melting Point
<-20 °C
CAS Common Chemistry
Density
0.86 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 | 410.73 g/mol | CAS Common Chemistry |
| 410.73000000000025 g/mol | RDKit | |
| 410.3912516 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8596 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Squalene | CAS Common Chemistry |
| Boiling Point | 284-285 °C @ Press: 25 Torr | 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 |
| Molar Refractivity | 140.05999999999995 | RDKit |
