ChemicalBook--->CAS DataBase List--->234081-98-2

234081-98-2

234081-98-2 Structure

234081-98-2 Structure
IdentificationBack Directory
[Name]

Dodecanedioic acid, Mono(1,1-diMethylethyl) ester
[CAS]

234081-98-2
[Synonyms]

tert-Butyl Hydrogen Dodecanedioate
12-(tert-Butoxy)-12-oxododecanoic acid
Dodecanedioic Acid Mono-tert-butyl Ester
Dodecanedioic acid, 1-(1,1-dimethylethyl) ester
Dodecanedioic acid, Mono(1,1-diMethylethyl) ester
1,10-decanedicarboxylic acid mono-tert-butyl ester
DODECANEDIOIC ACID, MONO(1,1-DIMETHYLETHYL) ESTER (CAS NO.234081-98-2)
[Molecular Formula]

C16H30O4
[MDL Number]

MFCD28098251
[MOL File]

234081-98-2.mol
[Molecular Weight]

286.407
Chemical PropertiesBack Directory
[Melting point ]

40 °C
[Boiling point ]

389.1±15.0 °C(Predicted)
[density ]

0.984±0.06 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

soluble in Toluene
[form ]

powder to crystal
[pka]

4.78±0.10(Predicted)
[color ]

White to Light yellow
[InChI]

InChI=1S/C16H30O4/c1-16(2,3)20-15(19)13-11-9-7-5-4-6-8-10-12-14(17)18/h4-13H2,1-3H3,(H,17,18)
[InChIKey]

QFGCFKJIPBRJGM-UHFFFAOYSA-N
[SMILES]

C(OC(C)(C)C)(=O)CCCCCCCCCCC(O)=O
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319
[Precautionary statements ]

P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
[HS Code ]

2917.19.7050
Spectrum DetailBack Directory
[Spectrum Detail]

Dodecanedioic acid, Mono(1,1-diMethylethyl) ester(234081-98-2)1HNMR
Hazard InformationBack Directory
[Synthesis]

Dodecanedioic acid

693-23-2

tert-Butanol

75-65-0

Dodecanedioic acid, 
Mono(1,1-diMethylethyl) ester

234081-98-2

Mono-tert-butyl dodecanedioate (32) was synthesized as follows: dodecanedioic acid (31, 15 g, 65 mmol), tert-butanol (64 mL, 650 mmol), and catalytic amount of DMAP were dissolved in THF (80 mL) at 0 °C. Subsequently, a solution of DCC (16 g, 78 mmol) in THF (20 mL) was slowly added. After the addition was completed, the reaction mixture was gradually warmed to room temperature and stirred continuously for 24 hours. Upon completion of the reaction, the insoluble DCU by-products were removed by filtration. The filtrate was concentrated and purified by column chromatography (elution gradient: 20% EtOAc/hexane to 40% EtOAc/hexane) to afford a colorless solid product (9 g, 50% yield). The characterization data of the product were consistent with the expected chemical structure and molecular formula.

[References]

[1] Journal of the American Chemical Society, 2004, vol. 126, # 39, p. 12196 - 12197
[2] Patent: US2006/241071, 2006, A1. Location in patent: Page/Page column 59-60
[3] Chemistry and Physics of Lipids, 2002, vol. 119, # 1-2, p. 51 - 68
[4] Chemical Communications, 1999, # 9, p. 823 - 824
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