Mesityl oxide - Standard for GC, ≥98%(GC) , CAS No.141-79-7

CAS: 141-79-7 Cat. No.: M105926 Formula: C₆H₁₀O Molecular Weight: 98.14 Beilstein Registry Number: 1361550 EC Number: 205-502-5

GRADE & PURITY Standard for GC, ≥98%(GC)

Synonyms

Mesityl oxide, European Pharmacopoeia (EP) Reference Standard | Mesityloxyde | Acetone, isopropylidene- | Methyl 2,2-dimethylvinyl ketone | UNII-77LAC84669 | Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98% | Mesity

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

Mesityl oxide, European Pharmacopoeia (EP) Reference Standard | Mesityloxyde | Acetone, isopropylidene- | Methyl 2,2-dimethylvinyl ketone | UNII-77LAC84669 | Mesityl oxide, suitable for neutral marker for measuring electroosmotic flow (EOF), ~98% | Mesity

Specifications & Purity

Standard for GC, ≥98%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Standard for GC

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

508813417

Canonical Smiles

CC(=CC(=O)C)C

IUPAC Name

4-methylpent-3-en-2-one

InChIKey

SHOJXDKTYKFBRD-UHFFFAOYSA-N

INCHI

1S/C6H10O/c1-5(2)4-6(3)7/h4H,1-3H3

Isomeric SMILES

CC(=CC(=O)C)C

WGK Germany

1

RTECS

SB4200000

UN Number

1229

Packing Group

III

Molecular Weight

98.14

Beilstein

1361550

Reaxy-Rn

1361550

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1361550&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha,beta-unsaturated carbonyl compounds
          • Level6 Alpha,beta-unsaturated ketones
            • Level7 Enones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha,beta-unsaturated carbonyl compounds - Alpha,beta-unsaturated ketones
• Direct Parent: Enones
• Alternative Parents: Acryloyl compounds Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Enone - Acryloyl-group - Ketone - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as enones. These are compounds containing the enone functional group, with the structure RC(=O)CR'.
• External Descriptors: Oxygenated hydrocarbons

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

• Refractive Index: 1.442
• Flash Point(°F): 31℃
• Flash Point(°C): 31℃
• Boil Point(°C): 129°C
• Melt Point(°C): -52.85°C
• Molecular Weight: 98.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 98.0732 Da
• Monoisotopic Mass: 98.0732 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 96.700
• 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