Squalene 98 % for synthesis

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CAS Number

111-02-4

Chemical Information

Squalene

Squalene is a triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (all-E)-configuration. It has a role as a mouse metabolite, a Saccharomyces cerevisiae metabolite, a plant metabolite and a human metabolite.

CAS Number	111-02-4
PubChem CID	638072
IUPAC Name	(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
Molecular Formula	C30H50
Molecular Weight	410.7
XLogP	11.6
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	15
Heavy Atom Count	30
Formal Charge	0
Complexity	578

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

Chemical Structure

2D Structure

CAS: 111-02-4

CID: 638072

Formula: C30H50

MW: 410.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	410.7
XLogP3	11.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	15
Exact Mass	410.391251595
Monoisotopic Mass	410.391251595
Topological Polar Surface Area	0 Å²
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

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Alternative Products

Catalog	Name
223305-01	Squalene for Synthesis 98.0%
C6484-25	Squalene

Squalene 98 % for synthesis

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