4-Acetyl-6-tert-butyl-1,1-dimethylindan - ≥98% , CAS No.13171-00-1

CAS: 13171-00-1 Cat. No.: A151586 Molecular Weight: 244.38 Beilstein Registry Number: 7(4)1119 EC Number: 236-114-4

GRADE & PURITY ≥98%

Synonyms

ADBI 10 microg/mL in Cyclohexane | 4-Acetyl-6-tert-butyl-1,1-dimethyl indan | DTXCID7024536 | MFCD00046324 | SR-01000639907-1 | 1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone, 9CI | 4-ACETYL-6-TERT-BUTYL-1,1-DIMETHYLINDANE [FHFI]

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

ADBI 10 microg/mL in Cyclohexane | 4-Acetyl-6-tert-butyl-1, 1-dimethyl indan | DTXCID7024536 | MFCD00046324 | SR-01000639907-1 | 1-[6-(1, 1-Dimethylethyl)-2, 3-dihydro-1, 1-dimethyl-1H-inden-4-yl]ethanone, 9CI | 4-ACETYL-6-TERT-BUTYL-1, 1-DIMETHYLINDANE [FHFI]

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183512
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183512
• Canonical Smiles: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
• IUPAC Name: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
• InChIKey: IKTHMQYJOWTSJO-UHFFFAOYSA-N
• INCHI: 1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3
• Isomeric SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C
• Molecular Weight: 244.38
• Beilstein: 7(4)1119
• Reaxy-Rn: 2214558
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214558&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: Acetophenones Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indane - Acetophenone - Aryl alkyl ketone - Aryl ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 117°C/0.6mmHg(lit.)
• Melt Point(°C): 76-80℃
• Molecular Weight: 244.370 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 244.183 Da
• Monoisotopic Mass: 244.183 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 334.000
• 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