4-lsopropyltoluene - ≥98% , CAS No.99-87-6

CAS: 99-87-6 Cat. No.: I105448 分子式: C₁₀H₁₄ 分子量: 134.2 Beilstein Registry Number: 1903377 EC番号: 202-796-7

GRADE & PURITY ≥98%

Synonyms

p-Mentha-1,3,5-triene | 1-Isopropyl-4-methylbenzene | 1-isopropyl-4-methyl-Benzene | Benzene, 1-isopropyl-4-methyl- | MML | p-Isopropylmethylbenzene | 2-p-Tolylpropane | EINECS 202-796-7 | p-Cymene [UN2046] [Flammable liquid] | s5598 | benzene, 1-methyl-

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

同義語

p-Mentha-1,3,5-triene | 1-Isopropyl-4-methylbenzene | 1-isopropyl-4-methyl-Benzene | Benzene, 1-isopropyl-4-methyl- | MML | p-Isopropylmethylbenzene | 2-p-Tolylpropane | EINECS 202-796-7 | p-Cymene [UN2046] [Flammable liquid] | s5598 | benzene, 1-methyl-

仕様と純度

≥98%

保管条件

Room temperature

入荷

FedEx DG Service

純度

≥98%

名前と識別子

パブケム・シド

488180443

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488180443

カノニカル・スマイル

CC1=CC=C(C=C1)C(C)C

IUPAC Name

1-methyl-4-propan-2-ylbenzene

InChIKey

HFPZCAJZSCWRBC-UHFFFAOYSA-N

INCHI

1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

異性体SMILES

CC1=CC=C(C=C1)C(C)C

WGKドイツ

2

RTECS

GZ5950000

UN番号

2046

包装グループ

III

分子量

134.2

Beilstein

1903377

Reaxy-Rn

1903377

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903377&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Toluenes Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Toluene - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• External Descriptors: a monoterpenoid

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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Insoluble in water; Degree of Solubility in water: 0.02 g/l 25 °C; Miscible with Acetone,Ether; Soluble in Benzene,Alcohol
• 屈折率: 1.49
• 引火点（°C）: 47°C
• 沸点（°C）: 177.1°C
• 融点（°C）: -67.94°C
• 分子量: 134.220 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• 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: 86.200
• 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

よくある質問

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 99-87-6, the molecular formula is C10H14, and the molecular weight is 134.2 g/mol. InChIKey HFPZCAJZSCWRBC-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.