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Ketoisophorone

Ketoisophorone structure

CAS No:
1125-21-9
Formula:
C9H12O2
Chemical Name:
Ketoisophorone
Synonyms:
2-Cyclohexene-1,4-dione,2,6,6-trimethyl-;2,6,6-Trimethyl-2-cyclohexene-1,4-dione;3,5,5-Trimethyl-2-cyclohexene-1,4-dione;4-Oxoisophorone;2,6,6-Trimethylcyclohex-2-ene-1,4-dione;Oxophorone;Ketoisophorone;6-Oxoisophorone;Oxopholone;2,6,6-Trimethyl-2-cyclohexen-1,4-dione;4-Ketoisophorone;4-Oxo-α-isophorone;keto-Isophorone;Oxoisophorone
Categories:
Cosmetic Ingredient > Perfuming

Description

clear yellow to orange liquid or low melting solid 2,6,6,-Trimethylcyclohex-2-ene-1,4-dione has a woody, musty sweet aroma.

Solid|White to colourless solid; Woody, musty sweet, aroma

2,6,6-Trimethyl-2-cyclohexene-1,4-dione is a member of cyclohexenones.

Ketoisophorone Basic Attributes

Molecular Weight：

152.19

Exact Mass：

152.19

BRN：

2207030

EC Number：

214-406-2

UNII：

72WY3KLB5R

DSSTox ID：

DTXSID9021685

HScode：

29142900

Characteristics

PSA：

34.1

XLogP3：

Appearance：

Solid

Density：

1.03

Melting Point：

15-16 °C

Boiling Point：

92-94 °C @ Press: 11 Torr

Flash Point：

201 °F

Refractive Index：

n 20/D 1.491(lit.)

Water Solubility：

Slightly soluble in water

Storage Conditions：

Store below +30°C.

Vapor Pressure：

0.158mmHg at 25°C

Safety Information

Transport codes：

UN 2811 6.1/PG 3

wgk germany：

hazard class code：

22-43-36/37/38

safety instructions：

26-36/37-37/39-24/25

Marks：

Xn,Xi

Precautionary statement(s)：

P280

Hazard Statements：

H302-H317

GHS Classification：

|Warning|H302 (91.38%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501|Aggregated GHS information provided by 1550 companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH Entry Terms：

ketoisophorone

Ketoisophorone Use and Manufacturing

Uses

It can be used to blend amber, citrus, tea, tobacco flavors.

Manufacturing Info：

2-Cyclohexene-1,4-dione, 2,6,6-trimethyl-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:152.19
XLogP3:1
Hydrogen Bond Acceptor Count:2
Exact Mass:152.083729621
Monoisotopic Mass:152.083729621
Topological Polar Surface Area:34.1
Heavy Atom Count:11
Complexity:246
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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2,6,6-Trimethyl-2-Cyclohexene-1,4-Dione CAS 1125-21-9

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Guide of Ketoisophorone

Description
Basic Attributes
Characteristics
Safety Information
Drug Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
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