Squalene

C30H50CAS 7683-64-9410.73 g/mol

Open in Covalent MOL file
Alkene

Properties

Molecular formula
C30H50
Molar mass
410.73 g/mol
Exact mass
410.3913 Da
Density
0.8584 g/mL (at 20 °C)
Boiling point
421.3 °C
Flash point
110 °C (closed cup)
Water solubility
< 1 g/L (18.9 °C)
logP
10.60Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
15
Double bonds
E, E, E, EE/Z, in SMILES order

Hazards

Danger
Health Hazard (GHS08)

Aggregated from 314 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P301+P316, P331, P405, P501

Identifiers

CAS number
7683-64-9
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C
InChIKey
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+

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Work with Squalene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Squalene111-02-4Stereoisomer

Similar compounds

Farnesol106-28-572 % similar Solanesol13190-97-172 % similar Geranylgeraniol24034-73-972 % similar Farnesol4602-84-072 % similar Farnesylacetone1117-52-869 % similar Geranylacetone3796-70-169 % similar Teprenone6809-52-569 % similar 6,10-Dimethyl-5,9-undecadien-2-one689-67-869 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook