5032-03-1

Basic information

• Product Name: 2-(3-methylbutyl)phenol
• Synonyms: Isoamylphenol
• CAS NO: 5032-03-1
• Molecular Formula: C₁₁H₁₆O
• Molecular Weight: 164.2441
• Mol File: 5032-03-1.mol
• Article Data: 3

Chemical Properties

• Boiling Point: 246°C at 760 mmHg
• Flash Point: 118.5°C
• Density: 0.962g/cm³
• Vapor Pressure: 0.0178mmHg at 25°C
• Refractive Index: 1.516
• CAS DataBase Reference: 2-(3-methylbutyl)phenol(CAS DataBase Reference)
• NIST Chemistry Reference: 2-(3-methylbutyl)phenol(5032-03-1)
• EPA Substance Registry System: 2-(3-methylbutyl)phenol(5032-03-1)

Safety Data

• Hazardous Substances Data: 5032-03-1(Hazardous Substances Data)

Usage

Structure

Aromatic phenol with a 3-methylbutyl (isopentyl) side chain attached to the benzene ring

Common uses

Fragrance and flavoring agent in perfumes, soaps, cosmetics; chemical intermediate in the production of other compounds; synthetic flavoring agent in the food industry

Safety precautions

Can be irritating to skin, eyes, and respiratory system; may cause allergic reactions in some individuals

Upstream product

• 35783-10-9 benzo-1-oxepan-3-one 
• 110-82-7 cyclohexane 
• 1128-92-3 2-prenylphenol 
• 108-95-2 phenol 
• 78-79-5 isoprene 
• 135-02-4 ortho-anisaldehyde 
• 119925-07-4 (E)-1-methoxy-2-(3-methylbut-1-en-1-yl)benzene 
• 854179-04-7 1-(2-methoxy-phenyl)-3-methyl-butan-1-ol 
• 111286-74-9 4-carbomethoxy-3,4-dihydro(2H)-1-benzoxepin-3-one 
• 119-84-6 C₆H₄(CH₂CH₂C(O)O) 
• 19019-21-7 1-(2-hydroxyphenyl)-3-methylbutan-1-one 
• 76240-41-0 3,4-dihydro-2H-1-benzoxepin-3-methylene 
• 2513-25-9 2,2-dimethyl-2H-chromene 
• 4957-19-1 1-methoxy-2-(3-methylbutyl)benzene 

Downstream Products

• 143999-39-7 3.5-dinitro-2-hydroxy-1-isopentyl-benzene 
• 102016-86-4 (4-nitro-phenyl)-carbamic acid-(2-isopentyl-phenyl ester) 
• 109157-95-1 (2-isopentyl-phenyl)-β-D-glucopyranoside 
• 92035-93-3 2-Isoamyl-4-acetyl-phenol 
• 1198-96-5 2,2-dimethylchroman 
• 91969-55-0 4-hydroxy-1,1-dimethylindane 
• 1265882-34-5 6-cyclohexyl-4-hydroxy-1,1-dimethylindane 
• 858250-52-9 2,5-dihydroxy-3-isopentyl-benzaldehyde 
• 73779-20-1 2,5-dihydroxy-3-isopentyl-benzyl alcohol 

Relevant articles and documents

Selective sp3 C-H bond activation based on a carbocation relay: Friedel-Crafts reaction with alkanes as the alkylating component

A highly efficient and selective intramolecular Friedel-Crafts reaction of 3-methylbutyl or 4-methylpentyl-substituted aromatics has been developed using a carbocation relay strategy through selective sp3 C-H bond activation, providing a facile and cost-effective approach for the construction of benzocyclic compounds. A variety of 1,1-dimethylindane and naphthalene derivatives have been prepared from very simple starting materials in good yields with high selectivity. The present strategy has provided a new example of a Friedel-Crafts reaction with alkanes as the alkylating component and constitutes a convenient approach to selective C-H bond activation and functionalization of alkane derivatives. A highly efficient and selective intramolecular Friedel-Crafts reaction of 3-methylbutyl or 4-methylpentyl- substituted aromatics has been developed using a carbocation relay strategy through selective sp3 C-H bond activation. The approach provides a facile and cost-effective route to benzocyclic compounds. Copyright

Conformational analysis of 3-substituted-2,3,4,5-tetrahydro-1-benzoxepin by 1H and 13C nuclear magnetic resonance

2,3,4,5-Tetrahydro-1-benzoxepin (8) and its 3-substituted derivatives (9-13) have been studied by 1H and 13C dynamic nuclear magnetic resonance in a few solvent systems.The results show that, while 8 and its methyl derivative 9 exist solely in chair forms (C for 8 and Ce:Ca (96:4) for 9), the twist-boat (TB) conformation contributes significantly to the conformational equilibra of the derivatives 3-methoxy 10 (Ca:Ce:TB, 70:20:10), 3,3-dimethyl 11 (C:TB, 90:10), 3,3-methylmethoxy 12 (Ca:Ce:TB, 89:4:7), and 3,3-dimethoxy 13 (C:TB, 92:8).The analysis of several factors (steric, electrostatic, and electronic) on the conformational behaviour of these molecules shows why the TB form is a viable conformational alternative to destabilized chair forms in this benzoxepin system.