1,3-Diisopropylbenzene - ≥96%(GC) , CAS No.99-62-7

CAS: 99-62-7 Cat. No.: D155022 Molecular Weight: 162.28 Beilstein Registry Number: 5(4)1125 EC Number: 202-773-1

GRADE & PURITY ≥96%(GC)

Synonyms

NCGC00164041-03 | BRN 1905828 | meta-Diisopropylbenzene | NCGC00254476-01 | DTXCID006640 | Tox21_300362 | 1,3-di(propan-2-yl)benzene | W-109373 | 1,3-DIISOPROPYLBENZENE | 1,3-di-iso-propyl-benzene | 1,3-Diisopropyl-benzene | FT-0760730 | 1,3-dipropan-2-yl

Storage

Room temperature,Desiccated,Cool

Shipped In

Normal

Overview

1,3-Diisopropylbenzene undergoes anodic oxidation in methanol to yield dimethoxy-functionalized product.

1,3-Diisopropylbenzene was used in the synthesis of benzene-1,3,5-triphosphonic acid.

Specifications

Synonyms

NCGC00164041-03 | BRN 1905828 | meta-Diisopropylbenzene | NCGC00254476-01 | DTXCID006640 | Tox21_300362 | 1, 3-di(propan-2-yl)benzene | W-109373 | 1, 3-DIISOPROPYLBENZENE | 1, 3-di-iso-propyl-benzene | 1, 3-Diisopropyl-benzene | FT-0760730 | 1, 3-dipropan-2-yl

Specifications & Purity

≥96%(GC)

Storage

Room temperature, Desiccated, Cool

Shipped In

Normal

Purity

≥96%(GC)

Names and Identifiers

• Pubchem Sid: 504751347
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751347
• Canonical Smiles: CC(C)C1=CC(=CC=C1)C(C)C
• IUPAC Name: 1,3-di(propan-2-yl)benzene
• InChIKey: UNEATYXSUBPPKP-UHFFFAOYSA-N
• INCHI: 1S/C12H18/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-10H,1-4H3
• Isomeric SMILES: CC(C)C1=CC(=CC=C1)C(C)C
• RTECS: CZ6334000
• UN Number: 3082
• Packing Group: III
• Molecular Weight: 162.28
• Beilstein: 5(4)1125
• Reaxy-Rn: 1905828
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1905828&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cumenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Cumenes
• Alternative Parents: Phenylpropanes Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Cumene - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
• 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.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Xenopus laevis (337 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Oryctolagus cuniculus (11301 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water 4.33 mg/L at 25°C
• Refractive Index: 1.4870-1.4910
• Flash Point(°F): 170°F
• Flash Point(°C): 76 °C
• Boil Point(°C): 204℃
• Melt Point(°C): -63℃
• Molecular Weight: 162.270 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 162.141 Da
• Monoisotopic Mass: 162.141 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 110.000
• 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

References

1. Xiao-Na Zhu, Jie Li, Gao-Lin Qiu, Lin Wang, Chen Lu, Yi-Ge Guo, Ke-Xin Yang, Fang Cai, Tao Xu, Ti-Fei Yuan, Ji Hu.  (2023)  Propofol exerts anti-anhedonia effects via inhibiting the dopamine transporter.  NEURON,      [PMID:36917979] [10.1016/j.neuron.2023.02.017]

2. Zhao Yixin, Wang Mingliang, Wang Xi, Yi Chunwang, Su Shengpei.  (2022)  The influence of alkyl groups at ortho-position of amino group on the structure and properties of polyimides.  POLYMER BULLETIN,  80  (9): (9881-9897).  [PMID:] [10.1007/s00289-022-04537-z]

3. Jun He, Lining Yu, Xuebin Huang, Meiling Qi.  (2019)  Triptycene-based stationary phases for gas chromatographic separations of positional isomers.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:31000208] [10.1016/j.chroma.2019.04.018]

4. Xue Xiong, Meiling Qi.  (2018)  Hexagonal boron nitride stationary phase for gas chromatography.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:30100014] [10.1016/j.chroma.2018.07.008]