2-Methyl-4-phenyl-2-butanol - ≥99%(GC) , CAS No.103-05-9

CAS: 103-05-9 Cat. No.: M158675 Peso molecular: 164.25 Beilstein Registry Number: 6(3)1962 Número EC: 203-074-4

GRADE & PURITY ≥99%(GC)

Synonyms

2-METHYL-4-PHENYL-2-BUTANOL [FHFI] | NSC62145 | NSC-62145 | Q27273379 | 1-Propanol, 1,1-dimethyl-3-phenyl- | 3-METHYL-1-PHENYL-3-BUTANOL | Phenylethyl dimethyl carbinol | Tox21_302631 | FT-0712044 | 2-BUTANOL, 2-METHYL-4-PHENYL- | EN300-66318 | FEMA No. 3

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-METHYL-4-PHENYL-2-BUTANOL [FHFI] | NSC62145 | NSC-62145 | Q27273379 | 1-Propanol, 1, 1-dimethyl-3-phenyl- | 3-METHYL-1-PHENYL-3-BUTANOL | Phenylethyl dimethyl carbinol | Tox21_302631 | FT-0712044 | 2-BUTANOL, 2-METHYL-4-PHENYL- | EN300-66318 | FEMA No. 3

Especificaciones y pureza

≥99%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥99%(GC)

Nombres e identificadores

• Pubchem Sid: 504751414
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751414
• Sonrisas canónicas: CC(C)(CCC1=CC=CC=C1)O
• IUPAC Name: 2-methyl-4-phenylbutan-2-ol
• InChIKey: YXVSKJDFNJFXAJ-UHFFFAOYSA-N
• INCHI: 1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3
• Isómeros SMILES: CC(C)(CCC1=CC=CC=C1)O
• WGK Alemania: 2
• RTECS: EL5785000
• Peso molecular: 164.25
• Beilstein: 6(3)1962
• Reaxy-Rn: 2076770
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2076770&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Tertiary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Mecanismos de acción

Propiedades químicas y físicas

• Rotación específica [α]: n20/D 1.509 (lit.)
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): >113 °C
• Punto de ebullición (°C): 144 °C/85 mmHg (lit.)
• Punto de fusión (°C): 30℃
• Peso molecular: 164.240 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 164.12 Da
• Monoisotopic Mass: 164.12 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 123.000
• 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