3,3-Dimethyl-1-butanol - ≥96% , CAS No.624-95-3

CAS: 624-95-3 Cat. No.: D139098 Peso molecular: 102.17 Beilstein Registry Number: 1731466 Número EC: 210-872-6

GRADE & PURITY ≥96%

Synonyms

Q25109997 | EN300-95055 | BBL103889 | DIMBUNOL | AS-18452 | tert-Hexanol | J-511080 | 3,3-dimethyl butan-1-ol | 3,3-Dimethyl-1-butanol; 3,3-Dimethylbutanol; Dimbunol; NSC 54158; 1-Butanol, 3,3-dimethyl- | 1-Butanol, 3,3-dimethyl | 1-Butanol, 3,3-dimethyl-

Storage

Room temperature

Shipped In

Normal

Descripción general

3,3-Dimethyl-1-butanol is a glass forming material. The molecular dynamics of 3,3-dimethyl-1-butanol was studied.

Specifications

Sinónimos

Q25109997 | EN300-95055 | BBL103889 | DIMBUNOL | AS-18452 | tert-Hexanol | J-511080 | 3, 3-dimethyl butan-1-ol | 3, 3-Dimethyl-1-butanol; 3, 3-Dimethylbutanol; Dimbunol; NSC 54158; 1-Butanol, 3, 3-dimethyl- | 1-Butanol, 3, 3-dimethyl | 1-Butanol, 3, 3-dimethyl-

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 488181589
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181589
• Sonrisas canónicas: CC(C)(C)CCO
• IUPAC Name: 3,3-dimethylbutan-1-ol
• InChIKey: DUXCSEISVMREAX-UHFFFAOYSA-N
• INCHI: 1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3
• Isómeros SMILES: CC(C)(C)CCO
• WGK Alemania: 3
• Número ONU: 1987
• Grupo de embalaje: III
• Peso molecular: 102.17
• Beilstein: 1731466
• Reaxy-Rn: 1731466
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1731466&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Alcohols and polyols

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Alcohols and polyols
• Intermediate Tree Nodes: Not available
• Direct Parent: Primary alcohols
• Alternative Parents: Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
• 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

Objetivos asociados (humanos)

CHAT Tchem Choline acetylase (63 Activities)

Discover Target: CHAT

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Slightly soluble in water.
• Índice de refracción: 1.414
• Punto de inflamación (°F): 133 °F
• Punto de inflamación (°C): 56°C
• Punto de ebullición (°C): 142-143℃
• Punto de fusión (°C): -60℃
• Peso molecular: 102.170 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 102.104 Da
• Monoisotopic Mass: 102.104 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 42.600
• 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

Referencias

1. Yang Xiaomei, Fu Xiaomin, Bu Ningning, Han Li, Wang Jianfeng, Song Chengying, Su Yunlai, Zhou Lipeng, Lu Tianliang.  (2016)  Promotion effect of nickel for Cu–Ni/γ-Al2O3 catalysts in the transfer dehydrogenation of primary aliphatic alcohols.  Journal of the Iranian Chemical Society,  14  (1): (111-119).  [PMID:] [10.1007/s13738-016-0963-2]

2. Q Chen, Z Qiu, Y Zhao, L Bai, Y Chan, S Jin, F Ma, J Dai.  (2026)  TMAO Induced Kidney Aging by Activating ZBP1-Mediated Necroptosis.  PHYSIOLOGICAL RESEARCH,      [PMID:41811704] [PMID:41811704]