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

CAS: 99-87-6 Cat. No.: I105448 Formula: C₁₀H₁₄ Molecular Weight: 134.2 Beilstein Registry Number: 1903377 EC Number: 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

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-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180443
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180443
• Canonical Smiles: 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
• Isomeric SMILES: CC1=CC=C(C=C1)C(C)C
• WGK Germany: 2
• RTECS: GZ5950000
• UN Number: 2046
• Packing Group: III
• Molecular Weight: 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
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(non-human)

Meloidogyne incognita (862 Activities)

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Musca domestica (713 Activities)

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Mus musculus (284745 Activities)

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Tetranychus urticae (2600 Activities)

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Rdl GABA receptor subunit (76 Activities)

Discover Target: Rdl

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Tribolium castaneum (596 Activities)

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Sitophilus zeamais (188 Activities)

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Corticium (78 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Degree of Solubility in water: 0.02 g/l 25 °C; Miscible with Acetone,Ether; Soluble in Benzene,Alcohol
• Refractive Index: 1.49
• Flash Point(°C): 47°C
• Boil Point(°C): 177.1°C
• Melt Point(°C): -67.94°C
• Molecular Weight: 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

Frequently Asked Questions

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.