Indene - ≥98% , CAS No.95-13-6

CAS: 95-13-6 Cat. No.: I105568 Molecular Weight: 116.16 Beilstein Registry Number: 635873 EC Number: 202-393-6

GRADE & PURITY ≥98%

Synonyms

HSDB 5286 | indene, (1H-indene) | Q27115417 | A845191 | INDENE | Q421008 | CAS-95-13-6 | CHEBI:41921 | Inden | F0001-2266 | 1H-Indene | EN300-19944 | STL268869 | DTXCID6022052 | Indenyl radical | D72500 | I0354 | Indonaphthene | BS-22312 | WLN: L56 BHJ |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

HSDB 5286 | indene, (1H-indene) | Q27115417 | A845191 | INDENE | Q421008 | CAS-95-13-6 | CHEBI:41921 | Inden | F0001-2266 | 1H-Indene | EN300-19944 | STL268869 | DTXCID6022052 | Indenyl radical | D72500 | I0354 | Indonaphthene | BS-22312 | WLN: L56 BHJ |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1C=CC2=CC=CC=C21
• IUPAC Name: 1H-indene
• InChIKey: YBYIRNPNPLQARY-UHFFFAOYSA-N
• INCHI: 1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
• Isomeric SMILES: C1C=CC2=CC=CC=C21
• WGK Germany: 1
• RTECS: NK8225000
• UN Number: 1993
• Packing Group: I
• Molecular Weight: 116.16
• Beilstein: 635873
• Reaxy-Rn: 635873
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=635873&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: Aromatic hydrocarbons Polycyclic hydrocarbons Cyclic olefins
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indene - Aromatic hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
• External Descriptors: ortho-fused bicyclic arene - indene

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water; Miscible with Ether,Alcohol
• Sensitivity: Air & Light sensitive.
• Refractive Index: 1.595
• Flash Point(°F): 136.40℉
• Flash Point(°C): 58°C
• Boil Point(°C): 181-182°C
• Melt Point(°C): -5--3°C
• Molecular Weight: 116.160 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 116.063 Da
• Monoisotopic Mass: 116.063 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 124.000
• 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. Tian Zhao, Hexin Zhu, Ming Dong.  (2020)  Comparison of Catalytic Activity of Chromium–Benzenedicarboxylate Metal–Organic Framework Based on Various Synthetic Approach.  Catalysts,  10  (3): (318).  [PMID:] [10.3390/catal10030318]

2. Yimeng Wang, Jie Wang.  (2016)  Multifaceted effects of HZSM-5 (Proton-exchanged Zeolite Socony Mobil-5) on catalytic cracking of pinewood pyrolysis vapor in a two-stage fixed bed reactor.  BIORESOURCE TECHNOLOGY,      [PMID:27209452] [10.1016/j.biortech.2016.05.027]

3. Zhongyue Zhou, Mingfeng Xie, Zhandong Wang, Fei Qi.  (2009)  Determination of absolute photoionization cross-sections of aromatics and aromatic derivatives.  RAPID COMMUNICATIONS IN MASS SPECTROMETRY,  23  (24): (3994-4002).  [PMID:19918935] [10.1002/rcm.4339]

4. Yuwen Deng, Zaili Xiong, Jijun Guo, Chen Huang, Long Zhao, Meirong Zeng, Zhongyue Zhou, Wenhao Yuan, Fei Qi.  (2024)  An experimental and modeling study on indene oxidation: Emphasizing the competing kinetics between PAH oxidative decomposition and mass growth.  COMBUSTION AND FLAME,      [PMID:] [10.1016/j.combustflame.2024.113912]

5. Yuwen Deng, Zaili Xiong, Jijun Guo, Bingzhi Liu, Meirong Zeng, Zhandong Wang, Zhongyue Zhou, Wenhao Yuan, Fei Qi.  (2024)  Ozone-assisted low temperature oxidation of indene: An experimental and computational study.  PROCEEDINGS OF THE COMBUSTION INSTITUTE,      [PMID:] [10.1016/j.proci.2024.105371]

6. Ge-liang Xie, Yu Luo, Kai-cheng Xia, Sheng-ren Li, Lujiang Xu, Zhen Fang.  (2026)  Elucidating functional group governance for catalytic synthesis of bio-based aromatic amines.  BIOMASS & BIOENERGY,      [PMID:] [10.1016/j.biombioe.2026.109198]