Musk ketone - ≥98% , CAS No.81-14-1

CAS: 81-14-1 Cat. No.: M464798 Molecular Weight: 294.31 Beilstein Registry Number: 2062638 EC Number: 201-328-9

GRADE & PURITY ≥98%

Synonyms

AC-34811 | Musk ketone;3-Methylcyclopentadecanone | SR-01000324027-1 | 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone | 2,6 DIMETHYL-4-TERT-BUTYL-3,5-DINITROACETOPHENONE | Musk ketone 10 microg/mL in Cyclohexane | 483V3E1L6J | MUSK KETONE [INCI] | 2-A

Storage

Room temperature

Specifications

Synonyms

AC-34811 | Musk ketone;3-Methylcyclopentadecanone | SR-01000324027-1 | 3, 5-Dinitro-2, 6-dimethyl-4-tert-butyl acetophenone | 2, 6 DIMETHYL-4-TERT-BUTYL-3, 5-DINITROACETOPHENONE | Musk ketone 10 microg/mL in Cyclohexane | 483V3E1L6J | MUSK KETONE [INCI] | 2-A

Specifications & Purity

≥98%

Storage

Room temperature

Action Type

INHIBITOR

Note

Download ourFlavors and Fragrances Catalog to view our entire product line.Subscribe to our Newsletterto keep up to date on our latest Flavors and Fragrances offerings.may contain >0.1% Musk xylene

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
• IUPAC Name: 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
• InChIKey: WXCMHFPAUCOJIG-UHFFFAOYSA-N
• INCHI: 1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
• Isomeric SMILES: CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
• WGK Germany: 2
• RTECS: KM5775841
• Molecular Weight: 294.31
• Beilstein: 2062638
• Reaxy-Rn: 2062638
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2062638&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylpropanes Nitrotoluenes Nitrobenzenes Acetophenones m-Xylenes Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Nitrotoluene - Nitrobenzene - Phenylpropane - Nitroaromatic compound - Benzoyl - M-xylene - Xylene - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Organic 1,3-dipolar compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

Associated Targets(non-human)

Nr1i2 Nuclear receptor subfamily 1 group I member 2 (14 Activities)

Discover Target: Nr1i2

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): >334.4 °F
• Flash Point(°C): >168 °C
• Molecular Weight: 294.300 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 294.122 Da
• Monoisotopic Mass: 294.122 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 418.000
• 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. Yueru Shi, Luyi Chen, Junlong Huang, Zhiwei Ma, Qingkun Hu, Fang Zhu, Juan Zheng, Gangfeng Ouyang.  (2020)  The effect of different binders on the comprehensive performance of solid phase microextraction fiber.  ANALYTICA CHIMICA ACTA,      [PMID:33218489] [10.1016/j.aca.2020.09.048]