ChemicalBook--->CAS DataBase List--->98-52-2

98-52-2

98-52-2 Structure

98-52-2 Structure
IdentificationMore
[Name]

4-tert-Butylcyclohexanol
[CAS]

98-52-2
[Synonyms]

4-T-BUTYLCYCLOHEXANOL
4-TERT-BUTYLCYCLOHEXANOL
HEXAHYDRO-P-TERT-BUTYLPHENOL
PARA TERTIARY BUTYL CYCLOHEXANOL
PATCHONE
P-T-BUTYLCYCLOHEXANOL
P-TERT-BUTYL CYCLOHEXANOL
4-(1,1-dimethylethyl)-cyclohexano
4-(1,1-dimethylethyl)-Cyclohexanol
4-tert-butyl-cyclohexano
4-tert-Butylcyclohexanol,c&t
4-tert-butylcyclohexanol,mixtureofisomers
Cyclohexanol, 4-tert-butyl-
Padaryl
USAF do-20
usafdo-20
4-Tert-Butylcyclohexanol (Cis-And Trans-Mixture)
P-TERTIARY BUTYL CYCLO HEXANOL
4-#ntert.-Butylcyclohexanol
4-TERT-BUTYLCYCLOHEXANOL, 99%, MIXTURE O F ISOMERS
[EINECS(EC#)]

202-676-4
[Molecular Formula]

C10H20O
[MDL Number]

MFCD00001473
[Molecular Weight]

156.27
[MOL File]

98-52-2.mol
Chemical PropertiesBack Directory
[Appearance]

white powder or granules
[Melting point ]

62-70 °C(lit.)
[Boiling point ]

110-115 °C15 mm Hg(lit.)
[density ]

2.591
[vapor pressure ]

6-201.38Pa at 25-65℃
[refractive index ]

1.447
[Fp ]

221 °F
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

soluble in Methanol
[form ]

Powder or Granules
[pka]

15.32±0.40(Predicted)
[color ]

White
[Odor]

at 100.00 %. woody musty patchouli camphor mint leather
[Odor Type]

woody
[Water Solubility ]

<1 g/L (20 ºC)
[BRN ]

1902277
[Cosmetics Ingredients Functions]

PERFUMING
FRAGRANCE
[InChI]

1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
[InChIKey]

CCOQPGVQAWPUPE-UHFFFAOYSA-N
[SMILES]

CC(C)(C)C1CCC(O)CC1
[LogP]

3.23 at 20℃
[CAS DataBase Reference]

98-52-2(CAS DataBase Reference)
[NIST Chemistry Reference]

Cyclohexanol, 4-(1,1-dimethylethyl)-(98-52-2)
[EPA Substance Registry System]

98-52-2(EPA Substance)
Safety DataBack Directory
[Risk Statements ]

23/25-33-50/53
[Safety Statements ]

S24/25:Avoid contact with skin and eyes .
[RIDADR ]

3256
[WGK Germany ]

1
[RTECS ]

GV8750000
[TSCA ]

TSCA listed
[REACH Registrations]

Active
[HS Code ]

29061900
[Storage Class]

11 - Combustible Solids
[Hazard Classifications]

Eye Irrit. 2
[Toxicity]

The acute oral LD50 in rats was reported as 4-2 g/kg (3-62-4-87 g/kg)(Denine, 1973). The acute dermal LD50 in rabbits was reported as > 5 g/kg (Denine, 1973).
Raw materials And Preparation ProductsBack Directory
[Raw materials]

Cyclohexanol, 1-butyl-4-(1,1-dimethylethyl)--->2H-Pyran, 2-[[4-(1,1-dimethylethyl)cyclohexyl]oxy]tetrahydro--->Cyclohexane,1-(1,1-dimethylethyl)-4-methoxy--->n-Butylmagnesium bromide-->tert-Butylmagnesium chloride-->4-(1,1-dimethylethyl)cyclohexyl formate-->2-tert-Butylcyclohexanol-->4-tert-Butylphenol-->tert-Butanol-->Phenol
[Preparation Products]

4-tert-Butylcyclohexanone-->1-ethynyl-4-tert-butyl-cyclohexan-1-ol-->4-tert-Butylcyclohexanecarboxylic acid
Material Safety Data Sheet(MSDS)Back Directory
[msds information]

4-tert-Butylcyclohexanol(98-52-2).msds
Hazard InformationBack Directory
[Chemical Properties]

white powder or granules
[Occurrence]

Has apparently not been reported to occur in nature.
[Uses]

4-tert-Butylcyclohexanol (mixture of cis and trans) can be used as a reactant to synthesize tris(4,4′-di-tert-butyl-2,2′-bipyridine)(trans-4-tert-butylcyclohexanolato)deca-μ-oxido-heptaoxidoheptavanadium oxide cluster complex by reacting with [V8O20(C18H24N2)4]. It can also be used as a reactant in competitive Oppenauer oxidation experiments in the presence of zeolite BEA as a stereoselective catalyst. Only cis-isomer is selectively converted to the corresponding ketone, whereas trans-isomer remains unchanged.
[Preparation]

From 4-terf-butylphenol by hydrogenation(Arctander, 1969).
[Synthesis Reference(s)]

The Journal of Organic Chemistry, 45, p. 2724, 1980 DOI: 10.1021/jo01301a040
Synthesis, p. 171, 1977 DOI: 10.1055/s-1977-24307
[General Description]

4-tert-Butylcyclohexanol is a soothing molecule whose special feature is to instantly decrease stinging and burning sensations. According to the manufacturer's impressive numbers, it can reduce stinging up to 78% and burning sensation by up to 80% after just 3 minutes.
It is so effective because it works at a cellular level via intercepting the signals caused by the irritation before they can reach the neuro-receptor. This means that we feel stinging and burning sensations much less and the skin's tolerance threshold is increased.
The effectiveness of SymSitive was also backed up by a comparative study. It found that both 4‐t‐Butylcyclohexanol and fellow cell-communicating, soothing molecule acetyl dipeptide‐1 cetyl ester works, but 4‐t‐Butylcyclohexanol works better.
[Synthesis]

Phenol and isobutylene carry out tert-butylation reaction in the presence of aluminum trichloride, and catalytic hydrogenation with Rays Nickel W7, two kinds of geometric structures can be obtained, in which the trans structure accounts for more than 70%.
[References]

[1] Patent: US6388149, 2002, B2. Location in patent: Page column 17
[2] Patent: US6388149, 2002, B2. Location in patent: Page column 17
[3] RSC Advances, 2014, vol. 4, # 6, p. 2729 - 2732
[4] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1911, vol. 152, p. 609
[5] Journal of applied chemistry of the USSR, 1984, vol. 57, # 10 pt 2, p. 2138 - 2142
Spectrum DetailBack Directory
[Spectrum Detail]

4-tert-Butylcyclohexanol(98-52-2)MS
4-tert-Butylcyclohexanol(98-52-2)1HNMR
4-tert-Butylcyclohexanol(98-52-2)IR1
4-tert-Butylcyclohexanol(98-52-2)IR2
4-tert-Butylcyclohexanol(98-52-2)Raman
Well-known Reagent Company Product InformationBack Directory
[Acros Organics]

4-tert-Butylcyclohexanol, mixture of isomers, 99%(98-52-2)
[Sigma Aldrich]

98-52-2(sigmaaldrich)
[TCI AMERICA]

4-tert-Butylcyclohexanol  (cis-and trans-mixture),>99.0%(GC)(98-52-2)
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