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111-02-4 molecular structure
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2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene

ChemBase ID: 102757
Molecular Formular: C30H50
Molecular Mass: 410.718
Monoisotopic Mass: 410.3912516
SMILES and InChIs

SMILES:
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)C
Canonical SMILES:
C/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/CC/C=C(/CCC=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
InChIKey:
YYGNTYWPHWGJRM-UHFFFAOYSA-N

Cite this record

CBID:102757 http://www.chembase.cn/molecule-102757.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
IUPAC Systematic name
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
IUPAC Traditional name
squalene
Synonyms
2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexene
SQUALENE
2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
Squalene
(6E,10E,14E,18E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
(all-E)-2,6,10,15,19,23-Hexamethyl-2,6,10,14,18,22-tetracosahexaene
(E,E,E,E)-Squalene
Nikko Squalane EX
Spinacene
Squalen
all-trans-Squalene
trans-Squalene
2,6,10,15,19,23-Hexamethyltetracosa-2,6,10,14,18,22-hexaene
2,6,10,15,19,23-六甲基-2,6,10,14,18,22-廿四碳六烯
角鲨烯
角鲨烯;三十六碳六烯
CAS Number
111-02-4
7683-64-9
EC Number
203-826-1
MDL Number
MFCD00008912
Beilstein Number
1728919
Merck Index
148768
PubChem SID
24899564
162090071
24867671
PubChem CID
638072
1105
CHEBI ID
15440
CHEMBL
458402
Chemspider ID
1074
KEGG ID
C00751
MeSH Name
Squalene
Unique Ingredient Identifier
7QWM220FJH
Wikipedia Title
Squalene

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.422011  LogD (pH = 7.4) 10.422011 
Log P 10.422011  Molar Refractivity 144.6178 cm3
Polarizability 54.78874 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
light yellow liquid expand Show data source
Liquid expand Show data source
Pale yellow, translucent liquid expand Show data source
Melting Point
-75 °C(lit.) expand Show data source
-75°C expand Show data source
-75°C expand Show data source
Boiling Point
285 °C/25 mmHg(lit.) expand Show data source
285°C (at 3.3 kPa) expand Show data source
285°C @ 25mm expand Show data source
285°C/25mm expand Show data source
Flash Point
110 °C expand Show data source
110°C expand Show data source
218°C(424°F) expand Show data source
230 °F expand Show data source
Density
0.855 expand Show data source
0.855 g/ml expand Show data source
0.858 g cm-3 expand Show data source
0.858 g/mL at 25 °C(lit.) expand Show data source
0.8584 g/ml expand Show data source
Refractive Index
1.4955 expand Show data source
n20/D 1.494(lit.) expand Show data source
n20/D 1.496 expand Show data source
Vapor Pressure
2 mm Hg @ 240°C (464oF) expand Show data source
Partition Coefficient
12.188 expand Show data source
Viscosity
12 cP (at 20 °C) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
XB6010000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98-100% expand Show data source
Grade
analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Linear Formula
[(CH3)2C[=CHCH2CH2C(CH3)]2=CHCH2-]2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02102948 external link
Purity: 98-100%
1 ml = approx. 0.86 g
MP Biomedicals - 05218579 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - S3626 external link
Biochem/physiol Actions
Biosynthetic precursor to all steroids. Cytoprotective to normal cells exposed to carcinogens and antitumor agents.
Packaging
1 L in glass bottle
10, 100, 500 mL in glass bottle
Toronto Research Chemicals - S683800 external link
Squalene is a natural triterpene that plays an important role in the synthesis of cholesterol, steroid hormones, and vitamin D in the human body. Squalene is commonly used as a biochemical precursor in the preparation of steroids. Squalene is also a natur

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Smith, T.J.: Exp. Op. Invest. Drugs, 9, 1841 (2000)
  • • Bloch, K.E.: Crit. Rev. Biochem. Mol. Biol., 14, 47 (2000)
  • • Huang, Z.R. et al.: Molecules, 14, 540 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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