Squalene (C30H50): structure, properties and hazards

Names and identifiers

IUPAC name: (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Synonyms: triterpene, shark liver oil, sterol precursor
+ 36 more
Spinacene, trans-Squalene, All-trans-Squalene, (6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene, Spinacen, Nikko Squalane EX, Super Squalene, Squalen, (All-E)-2,6,10,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaene, 7QWM220FJH, CHEBI:15440, 2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene, 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)-, 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-, (2E,6E,10E,14E,18E)-, RefChem:6257, DTXCID8047921, 203-826-1, DTXSID4064767, Supraene, (E)-Squalene, (E,E,E,E)-Squalene, (E/Z)-Squalene, 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, DTXSID0026044, MFCD00008912, NCGC00181323-01, C30H50, DTXCID406044, CAS-111-02-4, MF59, EINECS 203-826-1, UNII-7QWM220FJH, CCRIS 711, Squalene CRS, Super Squalene; trans-Squalene;AddaVax
Molecular formula: C₃₀H₅₀
Empirical formula: C₃H₅
Molecular weight: 410.7 g/mol
Exact mass: 410.39125
CAS number: 111-02-4
PubChem CID: 638072
Canonical SMILES: CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
Isomeric SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/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+
InChIKey: YYGNTYWPHWGJRM-AAJYLUCBSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

TemperaturePressureDensity

Appearance: Trans-squalene is a clear, slightly yellow liquid with a faint odor. Density 0.858 g / cm3.[1]
Melting point: -75 °C (-103 °F, NTP 1992)[1]
Boiling point: 285 °C (545 °F) at 25 mmHg (NTP, 1992)[1]
Density: 0.8584 at 20 °C (68 °F) (NTP, 1992) - Less dense than water[1]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source
–shown 0.8584 at 68 °F (NTP, 1992) - Less dense than water [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
– 0.858 @25 °C [3] PAC Chemical Database, U.S. Department of Energy
Solubility in water: Slightly soluble in alcohol; soluble in lipids and organic solvents[2]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– less than 1 mg/mL at 66 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown Slightly soluble in alcohol; soluble in lipids and organic solvents [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1171
Vapor pressure: 2 [mmHg] @240 °C[3]
Flash point: 110 °C - closed cup[2]
2 values
Only one source reports it.
Value As written Source
> 113 °C greater than 235 °F (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
110 °Cshown 110 °C - closed cup [2] Hazardous Substances Data Bank (HSDB)cites GuideChem Safety Data Sheet: 2,6,10,14,18,22-Tetracosahexaene,2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E), Product Number: S3626. Available from, as of December 11, 2015: https://www.guidechem.com/msds/111-02-4.html

Value	As written	Source
–shown	0.8584 at 68 °F (NTP, 1992) - Less dense than water	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–	0.858 @25 °C	[3] PAC Chemical Database, U.S. Department of Energy

Value	As written	Source
–	less than 1 mg/mL at 66 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown	Slightly soluble in alcohol; soluble in lipids and organic solvents	[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1171

Value	As written	Source
> 113 °C	greater than 235 °F (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
110 °Cshown	110 °C - closed cup	[2] Hazardous Substances Data Bank (HSDB)cites GuideChem Safety Data Sheet: 2,6,10,14,18,22-Tetracosahexaene,2,6,10,15,19,23-hexamethyl-, (2E,6E,10E,14E,18E), Product Number: S3626. Available from, as of December 11, 2015: https://www.guidechem.com/msds/111-02-4.html

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 30
Rings: 0
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.6
H-bond donors: 0
H-bond acceptors: 0
Rotatable bonds: 15
TPSA (Å²): 0
Formal charge: 0
XLogP3: 11.6 PubChem
Complexity: 578 PubChem
Stereocenters: None
Double-bond geometry: C7=C9: E · C12=C14: E · C17=C18: E · C22=C23: E
Point group: C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

C87.73%
H12.27%

Isotope pattern

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P: 10.6 Crippen (Wildman and Crippen 1999)
log S (water solubility): -8.08 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 2.8 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 410.73
log P ≤ 5 (Crippen): 10.6
H-bond donors ≤ 5: 0
H-bond acceptors ≤ 10: 0

Breaks 1 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 314 company reports to ECHA. Source [4].

Health hazard

H304May be fatal if swallowed and enters airways (73.6% of reports)

Precautionary statements: P301+P316, P331, P405, P501

View all classifications (3)

[4] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 25.5% (80 of 314) of reports.
[4] European Chemicals Agency (ECHA) · 314 reports · DangerH304
[2] Hazardous Substances Data Bank (HSDB) · DangerH304

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]

Storage

Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature 2 - 8 °C. Storage class (TRGS 510): Combustible liquids[2]

Incompatibilities

Strong oxidizing agents[2]

Safety data sheets on the supplier’s page: Molport, 10X CHEM, Mcule.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[3]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
[4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[5]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
[6]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[7]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[8]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[9]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[10]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.

Similar structures

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.