Tert-Amyl Methyl Ether - analytical standard , CAS No.994-05-8

CAS: 994-05-8 Cat. No.: T105930 Molecular Weight: 102.17 Beilstein Registry Number: 1731452 EC Number: 213-611-4 PubChem CID: 61247

GRADE & PURITY Analytical standard

Synonyms

tert-Amyl methyl ether|994-05-8|2-Methoxy-2-methylbutane|Butane, 2-methoxy-2-methyl-|1,1-Dimethylpropyl methyl ether|Methyl tert-pentyl ether|Ether, methyl tert-pentyl|t-Amyl methyl ether|METHYL TERT-AMYL ETHER|2-Methyl-2-methoxybutane|Methyl 2-methyl-2-b

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

tert-Amyl methyl ether | 994-05-8 | 2-Methoxy-2-methylbutane | Butane, 2-methoxy-2-methyl- | 1, 1-Dimethylpropyl methyl ether | Methyl tert-pentyl ether | Ether, methyl tert-pentyl | t-Amyl methyl ether | METHYL TERT-AMYL ETHER | 2-Methyl-2-methoxybutane | Methyl 2-methyl-2-b

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CCC(C)(C)OC
• IUPAC Name: 2-methoxy-2-methylbutane
• InChIKey: HVZJRWJGKQPSFL-UHFFFAOYSA-N
• INCHI: 1S/C6H14O/c1-5-6(2,3)7-4/h5H2,1-4H3
• Isomeric SMILES: CCC(C)(C)OC
• WGK Germany: 3
• RTECS: EK4421000
• PubChem CID: 61247
• UN Number: 3271
• Molecular Weight: 102.17
• Beilstein: 1731452

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Dialkyl ethers
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Dialkyl ether - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
• 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)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CXCL8 Tchem Interleukin-8 (642 Activities)

Discover Target: CXCL8

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.389
• Flash Point(°F): 19.4 °F
• Flash Point(°C): -7 °C
• Boil Point(°C): 85-86 °C
• Molecular Weight: 102.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 102.104 Da
• Monoisotopic Mass: 102.104 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 48.100
• 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. Gao Liang, Zheng Minghao, Liu Haiyi, Xiao Jun, Gong Tianhao, Liu Kunming, Li Juanhua, Liu Jinbiao.  (2023)  A novel HBI-based ratiometric fluorescent probe for rapid detection of trifluoroborate.  RSC Advances,  13  (34): (23812-23817).  [PMID:37564257] [10.1039/D3RA04474B]