Indan - ≥95% , CAS No.496-11-7

CAS: 496-11-7 Cat. No.: I105445 Molecular Weight: 118.18 Beilstein Registry Number: 1904376 EC Number: 207-814-7

GRADE & PURITY ≥95%

Synonyms

UNII-H9SCX043IG | AI3-02275 | FT-0627193 | Indan, 95% | NCGC00357139-01 | Q420109 | A827773 | Benzocyclopentane | 2,3-Dihydro-1H-indene | DTXCID9030701 | STR04252 | AKOS000121540 | Indene, 2,3-dihydro- | Indan, analytical standard | Dihydroindene | NSC 52

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

UNII-H9SCX043IG | AI3-02275 | FT-0627193 | Indan, 95% | NCGC00357139-01 | Q420109 | A827773 | Benzocyclopentane | 2, 3-Dihydro-1H-indene | DTXCID9030701 | STR04252 | AKOS000121540 | Indene, 2, 3-dihydro- | Indan, analytical standard | Dihydroindene | NSC 52

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488181114
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181114
• Canonical Smiles: C1CC2=CC=CC=C2C1
• IUPAC Name: 2,3-dihydro-1H-indene
• InChIKey: PQNFLJBBNBOBRQ-UHFFFAOYSA-N
• INCHI: 1S/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H2
• Isomeric SMILES: C1CC2=CC=CC=C2C1
• WGK Germany: 3
• RTECS: NK3750000
• UN Number: 3295
• Molecular Weight: 118.18
• Beilstein: 1904376
• Reaxy-Rn: 1904376
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1904376&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
• External Descriptors: indanes - ortho-fused bicyclic hydrocarbon

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)

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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 ethanol, diethyl ether, chloroform (slightly), and ether. Insoluble in water.
• Refractive Index: 1.535-1.538
• Flash Point(°F): 129.2 °F
• Flash Point(°C): 50℃
• Boil Point(°C): 176.5°C
• Melt Point(°C): -51.4℃
• Molecular Weight: 118.180 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 118.078 Da
• Monoisotopic Mass: 118.078 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 84.200
• 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

References

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7. Jiahao Lai, Bing Liu, Guihong Xiong, Qian Luo, Shuilin Song, Junxi Jiang, Hongyi Wei, Junwen Wang.  (2024)  Inhibitory mechanism of 4-ethyl-1,2-dimethoxybenzene produced by Streptomyces albidoflavus strain ML27 against Colletotrichum gloeosporioides.  PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,      [PMID:39277399] [10.1016/j.pestbp.2024.106086]

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