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Home > Encyclopedia > (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one

(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one

(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one structure

(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one 

structure
  • CAS No:

    23726-92-3

  • Formula:

    C13H20O

  • Chemical Name:

    (2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one

  • Synonyms:

    2-Buten-1-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-,(2Z)-;2-Buten-1-one,1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-,(Z)-;(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one;(Z)-β-Damascone

  • Categories:

    Cosmetic Ingredient  >  Perfuming

Description

colourless to pale yellow liquid with a complex fruity floral odour

(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one Basic Attributes

192.3

192.30

245-842-1

074X5R04IQ

DTXSID6051487

2914299000

Characteristics

17.07000

4.40

0.9±0.1 g/cm3

271.2±10.0 °C at 760 mmHg

108.0±14.0 °C

1.476

192.3mg/L(temperature not stated)

2-8°C

Safety Information

NONH for all modes of transport

2

43

36/37

EN0340000

Xi

P280-P333 + P313

H317-H413

|Warning|H315 (81.41%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P272, P273, P280, P302+P352, P321, P332+P313, P333+P313, P362, P363, P391, and P501|Aggregated GHS information provided by 1608 companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|H317: May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501

(2Z)-1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-2-buten-1-one Use and Manufacturing

Methods of Manufacturing

It is derived from the acid-catalyzed reaction of the ethylene oxide derivative of β-dihydroturketoketone. It is obtained by treating the corresponding ethyl crocetin with allyl lithium and then performing catalytic isomerization reaction.

Uses

GB 2760-1996 stipulates the permitted food spices. Formulated rose essence.

2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (2Z)-: ACTIVE

Food additives -> Flavoring Agents

Flavoring Agents

Computed Properties

Molecular Weight:192.30
XLogP3:3.5
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:2
Exact Mass:192.151415257
Monoisotopic Mass:192.151415257
Topological Polar Surface Area:17.1
Heavy Atom Count:14
Complexity:292
Defined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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