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2,5-Dimethyl-2,5-Di(Tert-Butylperoxy)Hexyne-3

CAS: 1068-27-5 | C16H30O4

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 1068-27-5
Molecular Formula: C16H30O4
Molecular Mass: 286.41 g/mol

Identifiers

CAS Registry Number

1068-27-5

SMILES

CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C

InChI Key

ODBCKCWTWALFKM-UHFFFAOYSA-N

InChI

InChI=1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3

Names and Synonyms

2,5-Dimethyl-2,5-Di(Tert-Butylperoxy)Hexyne-3 Systematic Name
Peroxide, 1,1′-(1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl) Synonym
Peroxide, (1,1,4,4-tetramethyl-2-butynylene)bis[tert-butyl Synonym
Peroxide, (1,1,4,4-tetramethyl-2-butyne-1,4-diyl)bis[(1,1-dimethylethyl) Synonym
Peroxide, (tetramethyl-2-butynylene)bis[tert-butyl Synonym
1,1′-(1,1,4,4-Tetramethyl-2-butyne-1,4-diyl)bis[2-(1,1-dimethylethyl) peroxide] Synonym
3,4,9,10-Tetraoxadodec-6-yne, 2,2,5,5,8,8,11,11-octamethyl- Synonym
Luperox 130 Synonym
Lupersol 130 Synonym
Luperco 130XL Synonym
Cab-O-Cure 2P Synonym
2,5-Dimethyl-2,5-bis(tert-butyldioxy)-3-hexyne Synonym
Perhexyne 2.5B Synonym
2,5-Dimethyl-2,5-bis(tert-butylperoxy)-3-hexyne Synonym
PX 1 Synonym
Kayahexa YD Synonym
Perhexyne 2.5B40 Synonym
Perhexyne 25B40 Synonym
Perhexyne 25B Synonym
2,5-Dimethyl-2,5-di(t-butylperoxy)hexyne-3 Synonym
2,5-Bis(tert-butylperoxy)-2,5-dimethyl-3-hexyne Synonym
Trigonox 145 Synonym
Luperox XL 130 Synonym
Varox 130XL Synonym
PX 1 (peroxide) Synonym
2,5-Di(tert-butylperoxy)-2,5-dimethyl-3-hexyne Synonym
2,5-Dimethyl-2,5-di(tert-butylperoxy)-3-hexyne Synonym
2,5-Bis(tert-butylperoxy)-2,5-dimethylhexyne Synonym
2,5-Dimethyl-2,5-di(t-butylperoxy)-3-hexyne Synonym
L 130 Synonym
L 130 (peroxide) Synonym
Trigonox 145E85 Synonym
LX 130 Synonym
2,5-Dimethyl-2,5-di(tert-butylperoxy)hexyne-3 Synonym
Sanperox YPO Synonym
DYBP Synonym
Trigonox 145-45B Synonym
2,5-Dimethyl-2,5-di-tert-butylperoxyhexyne Synonym
Aztec DYBP Synonym
25B Synonym
Peroxide D 25 Synonym
D 25 (peroxide) Synonym
D 25 Synonym
Interox DYBP Synonym
Trigonox 145B45PD Synonym
2,5-Dimethyl-2,5-di(tert-butylperoxy)hexyne-3 Synonym
Kayahexa YD 50C Synonym
Luperox 130XL45 Synonym
2,5-Dimethyl-2,5-di(t-butylperoxy)hexyne Synonym
DYBP 85WO Synonym
2,5-Dimethyl-2,5-bis(tert-butylperoxy)hexyne Synonym
Trigonox 101HP Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	286.41 g/mol	CAS Common Chemistry
	286.412 g/mol	RDKit
Density	0.88 g/cm³	CAS Common Chemistry
	0.881 g/cm3 @ 25 °C	CAS Common Chemistry
Canonical SMILES	C(#CC(OOC(C)(C)C)(C)C)C(OOC(C)(C)C)(C)C	CAS Common Chemistry
InChI	InChI=1S/C16H30O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h1-10H3	CAS Common Chemistry
InChI Key	InChIKey=ODBCKCWTWALFKM-UHFFFAOYSA-N	CAS Common Chemistry
Name	2,5-Dimethyl-2,5-di(tert-butylperoxy)hexyne-3	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	36.92 Å²	RDKit
LogP	4.0404000000000035	RDKit
	4.0404	RDKit
Molar Refractivity	79.78000000000006 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.875	RDKit
	0.88	chempirical lib
Exact Mass	286.21440944 g/mol	RDKit
Boiling Point	65-67 °C @ 2 Torr	CAS Common Chemistry

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

Related molecules

Other compounds with formula C16H30O4.

Dipropyl Sebacate CAS 15419-91-7 Thapsic Acid CAS 505-54-4 Propanoic acid, 2-methyl-, 1,1′-[2,2-dimethyl-1-(1-methylethyl)-1,3-propanediyl] ester CAS 6846-50-0 Diisopropyl Sebacate CAS 7491-02-3