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Ispropyl acetate - 99%, high purity , CAS No.108-21-4
Basic Description
Synonyms
EINECS 203-561-1 | NSC 9295 | T-IsoPropyl Acetate | Tri IsoPropyl Acetate | A801824 | Isopropile(acetato di) | Isopropylester kyseliny octove | ISOPROPYL ACETATE (1,1,1,3,3,3-D6) | IPAc | Isopropylacetaat | Tox21_303287 | NCGC00091731-01 | ISOPROPYL ACETA
Specifications & Purity
≥99%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Subclass
Carboxylic acid derivatives
Intermediate Tree Nodes
Not available
Direct Parent
Carboxylic acid esters
Alternative Parents
Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aliphatic acyclic compounds
Substituents
Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
504751507
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504751507
IUPAC Name
propan-2-yl acetate
INCHI
InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
InChIKey
JMMWKPVZQRWMSS-UHFFFAOYSA-N
Smiles
CC(C)OC(=O)C
Isomeric SMILES
CC(C)OC(=O)C
WGK Germany
1
RTECS
AI4930000
UN Number
1220
Packing Group
II
Molecular Weight
102.13
Beilstein
1740761
Reaxy-Rn
1740761
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1740761&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Slightly soluble in water, miscible with most organic solvents such as alcohols, ethers, and esters.
Sensitivity
Moisture sensitive.
Refractive Index
1.376-1.378
Flash Point(°F)
41.0 °F
Flash Point(°C)
5℃
Boil Point(°C)
89°C
Melt Point(°C)
-73.4°C
Molecular Weight
102.130 g/mol
XLogP3
0.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
2
Exact Mass
102.068 Da
Monoisotopic Mass
102.068 Da
Topological Polar Surface Area
26.300 Ų
Heavy Atom Count
7
Formal Charge
0
Complexity
66.500
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.
Jinbei Yang, Yichun Huang, Yang Wang, Jinyi Chen, Meiqiong Yu.
(2023)
Isobaric Vapor–Liquid Equilibrium for Binary Systems of n-Butyric Acid with Water, Isopropyl Acetate, n-Propyl Acetate, and n-Methylpyrrolidone. JOURNAL OF CHEMICAL AND ENGINEERING DATA,
68
(8):
(2037–2044).
2.
Shuang Chen, Jialing Lu, Michael Qian, Hongkui He, Anjun Li, Jun Zhang, Xiaomei Shen, Jiangjing Gao, Yan Xu.
(2021)
Untargeted Headspace-Gas Chromatography-Ion Mobility Spectrometry in Combination with Chemometrics for Detecting the Age of Chinese Liquor (Baijiu). Foods,
10
(11):
(2888).
3.
Huimin Niu, Zidan Cao, Xiaoqing Yang, Jiao Sha, Yu Li, Tao Li, Baozeng Ren.
(2021)
The solubility data, Hansen solubility parameter and dissolution thermodynamic properties of riluzole in twelve organic solvents. JOURNAL OF CHEMICAL THERMODYNAMICS,
162
(106569).
4.
Yanbo Liu, Mingyang Chen, Jiawei Lin, Maolin Li, Kang Li, Zhenguo Gao.
(2020)
Solubility Measurement and Data Correlation of Clopidogrel Hydrogen Sulfate (Form I) in Four Binary Solvents Systems at Temperature from 278.15 to 318.15 K. JOURNAL OF CHEMICAL AND ENGINEERING DATA,
65
(5):
(2903–2911).
5.
Lingbo Feng, Wei Zhang, Minglan Ge, Yufeng Yi, Jieming Xiong.
(2020)
Liquid–Liquid Equilibrium Study for the Ternary System of Water + Acetic Acid + 2-Octanol. JOURNAL OF CHEMICAL AND ENGINEERING DATA,
65
(4):
(1531–1537).
6.
Wang Li, Sang Ya-Xin, Wang Xiang-Hong.
(2019)
Enzyme-Linked Immunosorbent Assay for Okadaic Acid: Investigation of Analytical Conditions and Sample Matrix on Assay Performance. JOURNAL OF AOAC INTERNATIONAL,
94
(5):
(1531-1539).
7.
Xia Yin, Chaochen Du, Jingjing Li, Wenbo Jiang, Yigang Ding, Hongmei Du, Zhiping Du, Zhiguo Yan.
(2019)
Isobaric Vapor–Liquid Equilibria of Binary Mixtures of Diethyl Carbonate with Isopropyl Acetate, sec-Butyl Acetate, or Isoamyl Acetate at 101.3 kPa. JOURNAL OF CHEMICAL AND ENGINEERING DATA,
64
(12):
(5225–5231).
8.
Tongtong Liu, Kai Wang, Yongxiu Chen, Shuangliang Zhao, Yongsheng Han.
(2019)
Dominant role of wettability in improving the specific capacitance. Green Energy & Environment,
4
(171).
9.
Bing Jia, Chao Zhang, Kun Xin, Yingmin Yu, Qingsong Li.
(2017)
Measurement and Thermodynamic Modeling of Ternary (Liquid + Liquid) Equilibrium for Extraction of N,N-Dimethylacetamide from Aqueous Solution with Different Solvents. JOURNAL OF CHEMICAL AND ENGINEERING DATA,
62
(6):
(1859–1864).
10.
Jun-Hui Deng, Tong-Bu Lu, Changquan Calvin Sun, Jia-Mei Chen.
(2017)
Dapagliflozin-citric acid cocrystal showing better solid state properties than dapagliflozin. EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES,
104
(255).
11.
Alsadig Yahya, Abdeen Elkhedir, Mamoun A. Homaida, Yassin Haran, Ikhlas Galal-Eldin, Yassin Taha, Ezzalden Saleh.
(2024)
Lemon juice pretreatment as a strategy to preserve the quality and enhance the texture of cooked potato slices of different sizes. Food Chemistry-X,
24
(101800).
12.
Jingren Li, Ronghua Peng, Wei Li, Shilin Guo, Yanbo Liu, Zhenkai Cen, Dandan Han, Songgu Wu, Junbo Gong.
(2024)
Preparation and Formation Mechanism of Spherical Particles with High Quality: A Case Study of l-Isoleucine. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,
63
(33):
(14849-14862).
13.
Pengshuai Zhang, Keyi Lu, Han Sun, Chunxia Jin, Ranran Feng, Jixiu Deng, Jiaqi Sun, Shuwei Yu, Beibei Zhang, Lu Zhang, Jianzheng Li.
(2024)
Solid-liquid equilibrium solubility, modeling, Hansen solubility parameter and thermodynamic analysis of 2-Mercaptobenzimidazole in eleven mono-solvents and three binary solvents at different temperatures. FLUID PHASE EQUILIBRIA,
580
(114036).
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13 Citations
E2515096