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

CAS: 99-62-7 Cat. No.: D155022 Peso molecular: 162.28 Beilstein Registry Number: 5(4)1125 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥96%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature, Desiccated, Cool

Enviado en

Normal

Pureza

≥96%(GC)

Nombres e identificadores

• Pubchem Sid: 504751347
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751347
• Sonrisas canónicas: 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
• Isómeros SMILES: CC(C)C1=CC(=CC=C1)C(C)C
• RTECS: CZ6334000
• Número ONU: 3082
• Grupo de embalaje: III
• Peso molecular: 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
    • Clase Benzene and substituted derivatives
      • Subclass Cumenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in water 4.33 mg/L at 25°C
• Índice de refracción: 1.4870-1.4910
• Punto de inflamación (°F): 170°F
• Punto de inflamación (°C): 76 °C
• Punto de ebullición (°C): 204℃
• Punto de fusión (°C): -63℃
• Peso molecular: 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

Referencias

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]