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4-tert-Butylcyclohexanone

4-tert-Butylcyclohexanone structure

CAS No:
98-53-3
Formula:
C10H18O
Chemical Name:
4-tert-Butylcyclohexanone
Synonyms:
Cyclohexanone,4-(1,1-dimethylethyl)-;Cyclohexanone,4-tert-butyl-;4-(1,1-Dimethylethyl)cyclohexanone;C 64;γ-tert-Butylcyclohexanone;4-tert-Butylcyclohexanone;p-tert-Butylcyclohexanone;NSC 73717
Categories:
Cosmetic Ingredient > Perfuming

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Description

WHITE TO ALMOST WHITE CRYSTALLINE POWDER

4-tert-Butylcyclohexanone Basic Attributes

Molecular Weight：

154.25

Exact Mass：

154.25

BRN：

507309

EC Number：

202-678-5

UNII：

4M45G11K23

NSC Number：

73717

DSSTox ID：

DTXSID7044394

HScode：

2914299000

Characteristics

PSA：

17.1

XLogP3：

2.6

Appearance：

White to almost white Crystalline Powder

Density：

0.9±0.1 g/cm3

Melting Point：

49-50 °C

Boiling Point：

106-108 °C @ Press: 18 Torr

Flash Point：

205 °F

Refractive Index：

1.456

Water Solubility：

soluble in alcohol, ethanol (0.5g/10 mL). Insoluble in water.

Storage Conditions：

2-8°C

Toxicity：

Oral-rat LD50: 5000 mg/kg

Flammability characteristics：

Thermal decomposition emits spicy and irritating smoke

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/37/38

safety instructions：

26-36

RTECS Number：

GW1140000

Marks：

Storage features：

Low temperature dry and ventilated warehouse

Precautionary statement(s)：

P261-P305 + P351 + P338

Hazard Statements：

H315-H319-H335

GHS Classification：

|Warning|H302 (94.94%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P273, P301+P312, P330, P391, and P501|Aggregated GHS information provided by 1674 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Toxicity

Toxicity class：

moderately toxic

4-tert-Butylcyclohexanone Use and Manufacturing

Uses

Synthetic fragrance

Manufacturing Info：

Cyclohexanone, 4-(1,1-dimethylethyl)-: ACTIVE

Use Classification：

Environmental transformation -> Pesticide transformation products (metabolite, successor)

Agrochemical：

Spiroxamine-ketone is a known environmental transformation product of Spiroxamine.

Computed Properties

Molecular Weight:154.25
XLogP3:2.6
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:154.135765193
Monoisotopic Mass:154.135765193
Topological Polar Surface Area:17.1
Heavy Atom Count:11
Complexity:143
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Synthesis Route

142080-47-5

4726-84-5

29708-15-4

Material

Magnesium sulfate heptahydrate

Ammonium chloride

Alumina

Sodium bisulfite

Hydrogen peroxide

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CAS No.: 98-53-3

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4-tert-Butylcyclohexanone

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Guide of 4-tert-Butylcyclohexanone

Description
Basic Attributes
Characteristics
Safety Information
Toxicity
Use and Manufacturing
Computed Properties
Synthesis Route
Material
Recommended Suppliers
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4-tert-Butylcyclohexanone

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