Tetrahydrospirilloxanthin (Squalene)

Tetrahydrospirilloxanthin (Squalene)
Compound Structure:
Synonyms: squalene ;111-02-4; Spinacene ;trans-Squalene ;Supraene
Compound ID: NMPC-1528
PubChem ID:

638072

Molecular Formula: C30H50
Canonical SMILES: CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C
InChIKey: YYGNTYWPHWGJRM-AAJYLUCBSA-N
About the compound:

GHS Hazard Statements

H304 (98.51%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]

First Aid

EYES: Remove contact lenses if present. Flush eyes with water or saline for 20-30 minutes while contacting a hospital or poison control center. Do not apply any ointments or medications without a doctor's instructions. Transport the victim to a hospital immediately, even if no symptoms are present.

SKIN: Rinse affected skin with water while removing contaminated clothing. Wash thoroughly with soap and water. If redness or irritation occurs, contact a physician and be prepared to transport the victim to a hospital.

INHALATION: Leave the contaminated area and breathe fresh air. If symptoms such as wheezing or shortness of breath develop, contact a physician and be ready to transport the victim to a hospital. Rescuers should use appropriate respiratory protection, ideally a Self-Contained Breathing Apparatus (SCBA).

INGESTION: Do not induce vomiting. If the victim is conscious, give 1-2 glasses of water and contact a hospital or poison control center. Prepare to transport the victim to a hospital if advised. If the victim is convulsing or unconscious, ensure the airway is open, lay the victim on their side with the head lower than the body, and transport to a hospital immediately without inducing vomiting. (NTP, 1992)

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.


Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

410.7 g/mol

XLogP3-AA

11.6

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

0

Rotatable Bond Count

15

Exact Mass

410.391251595 g/mol

Monoisotopic Mass

410.391251595 g/mol

Topological Polar Surface Area

0Ų

Heavy Atom Count

30

Formal Charge

0

Complexity

578

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

4

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Physical Description

Liquid with a mild agreeable odor; Absorbs oxygen and becomes viscous like linseed oil; [Merck Index] Clear, colorless to slightly yellow viscous liquid; [Acros Organics MSDS]

Boiling Point

421.3 °C

Melting Point

-75 °C

Density

0.8584 g/cu cm at 20 °C

Source:PubChem

Source Species: Acanthus montanus
Bryophyllum pinnatum
Carica papaya (C. papaya)
Chrysophyllum albidum
Cucurbita pepo
Deinbollia pinnata
Garcinia kola
Nymphaea lotus
Petiveria alliacea
Phaseolus vulgaris
Phyllanthus amarus
Syzygium guineense
Thaumatococcus daniellii
Vernonia amygdalina
Zanthoxylum zanthoxyloides
Hippocratea indica
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