Identification

PhytoHub ID
PHUB000018
Name
Squalene
Synonyms
Not Available
CAS Number
Not Available
Average Mass
410.73
Monoisotopic Mass
410.39125161
Chemical Formula
C30H50
IUPAC Name
squalene
InChI Key
YYGNTYWPHWGJRM-AAJYLUCBSA-N
InChI Identifier
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+
SMILES
[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H]
Structure

Calculated Properties

Solubility (ALOGPS)
5.02e-04 g/l
LogS (ALOGPS)
-5.91
LogP (ALOGPS)
8.64
Hydrogen Acceptors
0
Hydrogen Donors
0
Rotatable Bond Count
15
Polar Surface Area
0.0
Refractivity
144.61780000000005
Polarizability
56.16810415012681
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
Not Available
pKa (strongest acidic)
Not Available
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Taxonomy

Family
Terpenoids
Class
Miscellaneous terpenoids
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
JP009552MassBankEI-B Spectrum - -, [M]+*View Spectra

Food Sources

NameGroup
Olive oilFats and oils PublicationsShow
Wheat germCereals and cereal products PublicationsShow

Metabolism

No metabolism information available

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