6-Acetyl-1,1,2,4,4,7-Hexamethyltetralin - ≥98% , CAS No.1506-02-1

CAS: 1506-02-1 Cat. No.: A302955 Molecular Weight: 258.4 EC Number: 216-133-4

GRADE & PURITY ≥98%

Synonyms

1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one | 5-benzyloxy-2-hydroxymethyl-4-oxo-4H-pyran | 7-Acetyl-1,1,3,4,4,6-hexamethyltetrahydronaphthalene | 4-(piperazin-1-yl)-benzenesulfonamide | 1-(3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetrahy

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

1-(3, 5, 5, 6, 8, 8-hexamethyl-5, 6, 7, 8-tetrahydronaphthalen-2-yl)ethan-1-one | 5-benzyloxy-2-hydroxymethyl-4-oxo-4H-pyran | 7-Acetyl-1, 1, 3, 4, 4, 6-hexamethyltetrahydronaphthalene | 4-(piperazin-1-yl)-benzenesulfonamide | 1-(3, 5, 5, 6, 8, 8-Hexamethyl-5, 6, 7, 8-tetrahy

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488186552
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186552
• Canonical Smiles: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
• IUPAC Name: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone
• InChIKey: DNRJTBAOUJJKDY-UHFFFAOYSA-N
• INCHI: 1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
• Isomeric SMILES: CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C
• Alternate CAS: 1506-02-1；21145-77-7
• Molecular Weight: 258.4
• Reaxy-Rn: 1979987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1979987&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Tetralins

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Tetralins
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetralins
• Alternative Parents: Acetophenones Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Tetralin - 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 tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
• 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

Associated Targets(Human)

DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)

Discover Target: DGAT1

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

OR5K1 Tdark Olfactory receptor 5K1 (56 Activities)

Discover Target: OR5K1

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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 52-57 °C
• Molecular Weight: 258.399 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 258.198 Da
• Monoisotopic Mass: 258.198 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1