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4-tert-Butylcyclohexanol

4-tert-Butylcyclohexanol structure

CAS No:
98-52-2
Formula:
C10H20O
Chemical Name:
4-tert-Butylcyclohexanol
Synonyms:
Cyclohexanol,4-(1,1-dimethylethyl)-;Cyclohexanol,4-tert-butyl-;4-(1,1-Dimethylethyl)cyclohexanol;4-tert-Butylcyclohexanol;NSC 404197;4-tert-Butyl-1-cyclohexanol
Categories:
Cosmetic Ingredient > Perfuming

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Description

white powder or granules

White crystals; Woody patchouli

4-tert-Butylcyclohexanol Basic Attributes

Molecular Weight：

156.27

Exact Mass：

156.27

EC Number：

202-676-4

UNII：

L5067JRJ73|F5FZ4Y0UMG

NSC Number：

404197

DSSTox ID：

DTXSID5026623

HScode：

29061900

Characteristics

PSA：

20.2

XLogP3：

Appearance：

White Powder or Granules

Density：

0.9±0.1 g/cm3

Melting Point：

82 °C

Boiling Point：

119-129 °C @ Press: 29 Torr

Flash Point：

221 °F

Refractive Index：

1.471

Water Solubility：

H2O: <1 g/L (20 ºC)

Storage Conditions：

Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.

Vapor Pressure：

0.07 mmHg

Toxicity：

Oral-rat LD50: 4200 mg/kg; Abdominal cavity-mouse LD50: 50 mg/kg

Flammability characteristics：

Thermal decomposition emits spicy and irritating smoke

Safety Information

Transport codes：

3256

wgk germany：

hazard class code：

23/25-33-50/53

safety instructions：

24/25-61-60-45-28-20/21

RTECS Number：

GV8750000

Storage features：

Low temperature dry and ventilated warehouse

Stability/Shelf Life：

Stable under normal temperatures and pressures.

Precautionary statement(s)：

P264, P280, P305+P351+P338, P33, P313

Hazard Statements：

H319

GHS Classification：

|Warning|H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]|P264, P280, P305+P351+P338, and P337+P313|Aggregated GHS information provided by 1754 companies from 4 notifications to the ECHA C&L Inventory.

Toxicity

Toxicity class：

moderately toxic

Drug Information

MeSH Entry Terms：

4-tert-butylcyclohexanol

4-tert-Butylcyclohexanol Use and Manufacturing

Methods of Manufacturing

A 50 wt.-percent strength solution of p-tert-butylphenol was prepared in THF. Then 2500 g/h of this solution were passed with hydrogen at a temperature of 180° C. and an overall pressure of 2.6*107 Pa through a flow reactor, which was packed with 3.2 l of the Ru catalyst described above. Following removal of the solvent, by distillation, the hydrogenation product had the following composition: 99.9percent of cis, trans-4-tert-butylcyclohexanol <0.01percent of p-tert-butylphenol. The hydrogenation was carried out as described in except that 3500 g of the 50 wt.-percent p-tert-butylphenol solution in THF were passed through the reactor at a temperature of 200° C. Following distillation of the solvent, the hydrogenation product possessed the following composition: 99.8percent of cis, trans-4-tert-butylcyclohexanol <0.01percent of p-tert-butylphenolGeneral procedure: Method A: A solution of the THP ether of cinnamyl alcohol (entry 5) (1.00 g, 4.58 mmol) in CHFor a typical reduction, 2 mmol of the aldehyde substrate, 0.504 g (6 mmol) potassium formate, 0.54 mL (30 mmol) water and5 mL (65 mmol) dimethylformamide (DMF) were added to a 25 mLround-bottom flask. After heating the reaction mixture to 100Cunder a flow of nitrogen, 100 mg of 1 wt.percent Ru/AlO(OH) (0.5 mol percentof Ru) was added. Samples were taken at regular intervals and ana-lyzed by gas chromatography (GC) and gas chromatography massspectrometry (GC–MS). For comparison, the direct hydrogenationof benzaldehyde using molecular H2at 0.5 MPa was carried out in a Parr autoclave at 100C. Due to their lower reactivity, the catalytictransfer hydrogenation of ketones was carried out using 200 mg of2 wt.percent Ru/AlO(OH). For recycling tests, the used catalyst was recov-ered by centrifugation, washed with water followed by ethanol anddried at room temperature before use

Manufacturing Info：

Cyclohexanol, 4-(1,1-dimethylethyl)-, trans-: ACTIVE|Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-: ACTIVE|Cyclohexanol, 4-(1,1-dimethylethyl)-: ACTIVE

Use Classification：

Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:156.26
XLogP3:3
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:156.151415257
Monoisotopic Mass:156.151415257
Topological Polar Surface Area:20.2
Heavy Atom Count:11
Complexity:115
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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Guide of 4-tert-Butylcyclohexanol

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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4-tert-Butylcyclohexanol

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