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Isobutylbenzene - Standard for GC,≥99.5%(GC), high purity , CAS No.538-93-2
Basic Description
Synonyms
isobutyl benzene | NSC24848 | NSC-24848 | ISOBUTYLBENZENE [MI] | Q16912105 | UNII-FI94T26KGB | WLN: 1Y1&1R | EINECS 208-706-2 | NCGC00257100-01 | I4B | NCGC00249144-01 | FT-0627351 | I0097 | NCGC00259540-01 | 2-Methyl-1-phenylpropane | LS-13809 | NSC 2484
Specifications & Purity
Standard for GC, ≥99.5%(GC)
Shipped In
Normal
Grade
Standard for GC
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Phenylpropanes
Intermediate Tree Nodes
Not available
Direct Parent
Phenylpropanes
Alternative Parents
Aromatic hydrocarbons Unsaturated hydrocarbons
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Phenylpropane - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
External Descriptors
alkylbenzene
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
2-methylpropylbenzene
INCHI
InChI=1S/C10H14/c1-9(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
KXUHSQYYJYAXGZ-UHFFFAOYSA-N
Smiles
CC(C)CC1=CC=CC=C1
Isomeric SMILES
CC(C)CC1=CC=CC=C1
WGK Germany
3
RTECS
DA3550000
UN Number
2709
Molecular Weight
134.22
Beilstein
1852218
Reaxy-Rn
1852218
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1852218&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Insoluble in water, soluble in ethanol, ether, benzene, and acetone.
Refractive Index
1.4855-1.4875
Flash Point(°F)
49°C
Flash Point(°C)
49°C
Boil Point(°C)
172.8°C
Melt Point(°C)
-52°C
Molecular Weight
134.220 g/mol
XLogP3
3.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
2
Exact Mass
134.11 Da
Monoisotopic Mass
134.11 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
78.000
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.
Tian-Tian Ma, Cheng Yang, Hai-Long Qian, Piming Ma, Tianxi Liu, Xiu-Ping Yan.
(2023)
Trifluoromethyl-Functionalized 2D Covalent Organic Framework for High-Resolution Separation of Isomers. ACS Applied Materials & Interfaces,
15
(27):
(32926–32934).
2.
Yuhan Wang, Chong Shen, Min Qiu, Minjing Shang, Yuanhai Su.
(2023)
Kinetic study in an automatic continuous-flow photochemical platform with machine learning. AICHE JOURNAL,
69
(9):
(e18102).
3.
Qiao Heng, Zhu Han, Li Hui, Chen Hongjian, Li Shouyin, Chen Cong, Hao Dejun.
(2023)
Isolation and characterization of gut bacteria associated with the degradation of host-specific terpenoids in Pagiophloeus tsushimanus (Coleoptera: Curculionidae) larvae. JOURNAL OF INSECT SCIENCE,
23
(2):
4.
Ziqi Sun, Meiling Qi.
(2022)
High separation performance of carbon dioxide-based poly(ether-carbonate) copolymer for gas chromatographic analyses. JOURNAL OF CHROMATOGRAPHY A,
1682
(463493).
5.
Yan Zhang, Bowen Mei, Xiaoyuan Zhang, Siyuan Ma, Yuyang Li.
(2021)
Exploring fuel isomeric effects on laminar flame propagation of butylbenzenes at various pressures. PROCEEDINGS OF THE COMBUSTION INSTITUTE,
38
(2419).
6.
Yinhui Yang, Zhengfeng Chang, Xiaohong Yang, Meiling Qi, Jinliang Wang.
(2018)
Selectivity of hexaphenylbenzene-based hydrocarbon stationary phase with propeller-like conformation for aromatic and aliphatic isomers. ANALYTICA CHIMICA ACTA,
1016
(69).
7.
Xiaohong Yang, Changxia Li, Meiling Qi, Liangti Qu.
(2016)
Graphene-ZIF8 composite material as stationary phase for high-resolution gas chromatographic separations of aliphatic and aromatic isomers. JOURNAL OF CHROMATOGRAPHY A,
1460
(173).
8.
Quanmin Wen, Ruixu Chen, Tian Xu, Dejun Hao.
(2024)
Functional Characterization of Terpene Synthases from Masson Pine (Pinus massoniana) under Feeding of Monochamus alternatus Adults. Forests,
15
(2):
(244).
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8 Citations
F2426207