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tert-Butyl acetoacetate - 95%, high purity , CAS No.1694-31-1
Basic Description
Synonyms
tert-Butyl 3-oxobutyrate | t-Butyl acetoacetate | tert-Butyl 3-oxobutanoate | TBAA | MFCD00008811 | t-butylacetoacetate | Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester | Acetoacetic acid, tert-butyl ester | Acetoacetic Acid tert-Butyl Ester
Specifications & Purity
≥95%
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Keto acids and derivatives
Subclass
Beta-keto acids and derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Beta-keto acids and derivatives
Alternative Parents
Fatty acid esters 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic acyclic compounds
Substituents
Fatty acid ester - Beta-keto acid - Fatty acyl - 1,3-dicarbonyl compound - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
488182135
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488182135
IUPAC Name
tert-butyl 3-oxobutanoate
INCHI
InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
InChIKey
JKUYRAMKJLMYLO-UHFFFAOYSA-N
Smiles
CC(=O)CC(=O)OC(C)(C)C
Isomeric SMILES
CC(=O)CC(=O)OC(C)(C)C
WGK Germany
1
Molecular Weight
158.19
Beilstein
1680303
Reaxy-Rn
1680303
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1680303&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in water (9g/L).
Refractive Index
1.419-1.421
Flash Point(°F)
150.8 °F
Flash Point(°C)
66℃
Boil Point(°C)
71-72°C
Melt Point(°C)
-38°C
Molecular Weight
158.190 g/mol
XLogP3
1.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
4
Exact Mass
158.094 Da
Monoisotopic Mass
158.094 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
165.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
1.
Tianhang Weng, Zejian He, Zhaohua Zhang, Yulong Chen, Mi Zhou, Bianying Wen.
(2022)
A facile method of functional derivatization based on starch acetoacetate. CARBOHYDRATE POLYMERS,
289
(119468).
2.
Lin Quan, Jianfei Tie, Yamei Wang, Zhiping Mao, Linping Zhang, Yi Zhong, Xiaofeng Sui, Xueling Feng, Hong Xu.
(2022)
Mussel-inspired chitosan-based hydrogel sensor with pH-responsive and adjustable adhesion, toughness and self-healing capability. POLYMERS FOR ADVANCED TECHNOLOGIES,
33
(6):
(1867-1880).
3.
Yangyang Zhu, Fei Gao, Jiang Zhong, Liang Shen, Yangju Lin.
(2020)
Renewable castor oil and DL-limonene derived fully bio-based vinylogous urethane vitrimers. EUROPEAN POLYMER JOURNAL,
135
(109865).
4.
Xuyang Luo, Fei Gao, Fengbiao Chen, Qian Cheng, Jinze Zhao, Xiao Wei, Cong Lin, Jiang Zhong, Liang Shen.
(2020)
Organic–inorganic hybrid coating materials derived from renewable soybean oil and amino silanes. RSC Advances,
10
(27):
(15881-15887).
5.
Song Niu, Hongxia Yan, Zhengyan Chen, Yuqun Du, Wei Huang, Lihua Bai, Qing Lv.
(2016)
Hydrosoluble aliphatic tertiary amine-containing hyperbranched polysiloxanes with bright blue photoluminescence. RSC Advances,
6
(108):
(106742-106753).
6.
Lei Wang, Hong Wang, Sinong Huang, Jiao Feng, Yifei Wu, Jing Deng, Junping Liu, Xiang Tu, Xiaoyan Ma, Xueyan Li, Andrea M. Dietrich.
(2024)
Enhanced deep dehalogenation of brominated DBPs on vitamin B12 composite electrodes by the synergistic effect of UV irradiation: Accelerated formation of Co-Br bonds and enhanced mediation by atomic H*. CHEMICAL ENGINEERING JOURNAL,
485
(149873).
7.
Yanan Zhang, Yanling Song, Bijia Wang, Zhiping Mao, Xiaofeng Sui, Liduo Rong, Meixin Zhao, Xueling Feng.
(2024)
Multifunctional organohydrogels for on-demand controlled drug release. EUROPEAN POLYMER JOURNAL,
212
(113047).
8.
Yu Du, Yaqi Xu, Jiongrui Hou, Xueling Li, Jing Yang, Jingqin Yang, Shaoyun Shan, Chengxiao Wang, Hongying Su.
(2025)
Robust fabrication of pyrogallol-conjugated dextran hydrogel as antioxidant hemo-adsorbent for the selective adsorption of Pb(II). SEPARATION AND PURIFICATION TECHNOLOGY,
363
(132098).
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8 Citations
H2127115