Product Name

  • Name

    3,6,10-trimethylundeca-3,5,9-trien-2-one

  • EINECS 214-245-8
  • CAS No. 1117-41-5
  • Article Data16
  • CAS DataBase
  • Density 0.87g/cm3
  • Solubility
  • Melting Point
  • Formula C14H22 O
  • Boiling Point 313.6°C at 760 mmHg
  • Molecular Weight 206.328
  • Flash Point 137.6°C
  • Transport Information
  • Appearance
  • Safety Slightly toxic by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.
  • Risk Codes
  • Molecular Structure Molecular Structure of 1117-41-5 (3,6,10-trimethylundeca-3,5,9-trien-2-one)
  • Hazard Symbols
  • Synonyms Pseudoionone,isomethyl- (5CI);3,6,10-Trimethyl-3,5,9-undecatrien-2-one;Isomethylpseudoionone;Methylisopseudoionone;
  • PSA 17.07000
  • LogP 4.21440

Synthetic route

butanone
78-93-3

butanone

(E/Z)-3,7-dimethyl-2,6-octadienal
5392-40-5

(E/Z)-3,7-dimethyl-2,6-octadienal

A

pseudoionone
1117-41-5

pseudoionone

B

7,10-dimethyl-dodeca-4,6,10-trien-3-one

7,10-dimethyl-dodeca-4,6,10-trien-3-one

Conditions
ConditionsYield
With alkali
Geraniol
106-24-1

Geraniol

butanone
78-93-3

butanone

A

pseudoionone
1117-41-5

pseudoionone

B

7,10-dimethyl-dodeca-4,6,10-trien-3-one

7,10-dimethyl-dodeca-4,6,10-trien-3-one

Conditions
ConditionsYield
With aluminium(III) phenoxide; benzene
With aluminum tri-tert-butoxide; benzene
1-Bromo-2-butanone
816-40-0

1-Bromo-2-butanone

(E/Z)-3,7-dimethyl-2,6-octadienal
5392-40-5

(E/Z)-3,7-dimethyl-2,6-octadienal

A

pseudoionone
1117-41-5

pseudoionone

B

7,10-dimethyl-dodeca-4,6,10-trien-3-one

7,10-dimethyl-dodeca-4,6,10-trien-3-one

Conditions
ConditionsYield
With magnesium; toluene; mercury dichloride beim Behandeln des nicht naeher beschriebenen Reaktionsprodukts mit Natriumaethylat-Loesung und folgenden Destillieren;
3-(triphenylphosphoranylidene)butan-2-one
26487-92-3

3-(triphenylphosphoranylidene)butan-2-one

(E/Z)-3,7-dimethyl-2,6-octadienal
5392-40-5

(E/Z)-3,7-dimethyl-2,6-octadienal

pseudoionone
1117-41-5

pseudoionone

Conditions
ConditionsYield
In dibutyl ether
3,6,10-trimethyl-undeca-3,5,9-trien-2-ol
60437-18-5

3,6,10-trimethyl-undeca-3,5,9-trien-2-ol

pseudoionone
1117-41-5

pseudoionone

Conditions
ConditionsYield
With manganese(IV) oxide In Petroleum ether
2,5,9-trimethyl-deca-2,4,8-trienal
60437-19-6

2,5,9-trimethyl-deca-2,4,8-trienal

pseudoionone
1117-41-5

pseudoionone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: diethyl ether
2: MnO2 / petroleum ether
View Scheme
butanone
78-93-3

butanone

(E/Z)-3,7-dimethyl-2,6-octadienal
5392-40-5

(E/Z)-3,7-dimethyl-2,6-octadienal

A

pseudoionone
1117-41-5

pseudoionone

B

7,11-dimethyl-dodeca-4,6,10-trien-3-one
26651-96-7

7,11-dimethyl-dodeca-4,6,10-trien-3-one

Conditions
ConditionsYield
With sodium hydroxide In water at 120 - 138℃; for 0.0666667h; Product distribution / selectivity;
With 1,3,4,6,7,8-hexahydro-2H-pyrimido[1,2-a]pyrimidine at 60℃; for 6h; Inert atmosphere;
With AMBERLYSTA26OH In ethanol at 40℃; for 8h; Temperature; Aldol Condensation; Inert atmosphere;
pseudoionone
1117-41-5

pseudoionone

alpha-isomethylionone
15789-90-9

alpha-isomethylionone

Conditions
ConditionsYield
With sulfuric acid
pseudoionone
1117-41-5

pseudoionone

3,6,10-trimethyl-undecan-2-one
60437-20-9

3,6,10-trimethyl-undecan-2-one

Conditions
ConditionsYield
With hydrogen; palladium on activated charcoal In ethanol
pseudoionone
1117-41-5

pseudoionone

bromoacetic acid methyl ester
96-32-2

bromoacetic acid methyl ester

(2E,4E,6E)-3,4,7,11-Tetramethyl-dodeca-2,4,6,10-tetraenoic acid methyl ester
60437-09-4

(2E,4E,6E)-3,4,7,11-Tetramethyl-dodeca-2,4,6,10-tetraenoic acid methyl ester

Conditions
ConditionsYield
(i) Zn, benzene, (ii) POCl3, Py; Multistep reaction;
pseudoionone
1117-41-5

pseudoionone

methyl (triphenylphosphoranylidene)acetate
21204-67-1

methyl (triphenylphosphoranylidene)acetate

(2E,4E,6E)-3,4,7,11-Tetramethyl-dodeca-2,4,6,10-tetraenoic acid methyl ester
60437-09-4

(2E,4E,6E)-3,4,7,11-Tetramethyl-dodeca-2,4,6,10-tetraenoic acid methyl ester

Conditions
ConditionsYield
With benzoic acid In benzene
pseudoionone
1117-41-5

pseudoionone

7,10-dimethyl-dodeca-4,6,10-trien-3-one

7,10-dimethyl-dodeca-4,6,10-trien-3-one

A

(E)-8-methyl-β-ionone
51703-99-2

(E)-8-methyl-β-ionone

B

1t(?)-<2.2.6-trimethyl-cyclohexen-(6)-yl>-penten-(1)-one-(3)

1t(?)-<2.2.6-trimethyl-cyclohexen-(6)-yl>-penten-(1)-one-(3)

Conditions
ConditionsYield
With sulfuric acid
pseudoionone
1117-41-5

pseudoionone

7,10-dimethyl-dodeca-4,6,10-trien-3-one

7,10-dimethyl-dodeca-4,6,10-trien-3-one

A

alpha-isomethylionone
15789-90-9

alpha-isomethylionone

B

(+-)-1t(?)-<2.2.6-trimethyl-cyclohexen-(5)-yl>-penten-(1)-one-(3)

(+-)-1t(?)-<2.2.6-trimethyl-cyclohexen-(5)-yl>-penten-(1)-one-(3)

Conditions
ConditionsYield
With formic acid bei Siedetemperatur;
With phosphoric acid at 30 - 35℃;
With sulfuric acid
With formic acid bei Siedetemperatur;
pseudoionone
1117-41-5

pseudoionone

7,10-dimethyl-dodeca-4,6,10-trien-3-one

7,10-dimethyl-dodeca-4,6,10-trien-3-one

A

(4E)-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-4-penten-3-one
63429-28-7

(4E)-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-4-penten-3-one

B

2-methyl-1t(?)-<2.2.6-trimethyl-cyclohexen-(6)-yl>-buten-(1)-one-(3)

2-methyl-1t(?)-<2.2.6-trimethyl-cyclohexen-(6)-yl>-buten-(1)-one-(3)

Conditions
ConditionsYield
With sulfuric acid
pseudoionone
1117-41-5

pseudoionone

7,10-dimethyl-dodeca-4,6,10-trien-3-one

7,10-dimethyl-dodeca-4,6,10-trien-3-one

A

alpha-Methyl-ionone
93302-56-8

alpha-Methyl-ionone

B

2-methyl-1t(?)-<2.2.6-trimethyl-cyclohexen-(5)-yl>-buten-(1)-one-(3)

2-methyl-1t(?)-<2.2.6-trimethyl-cyclohexen-(5)-yl>-buten-(1)-one-(3)

Conditions
ConditionsYield
With formic acid bei Siedetemperatur;
With sulfuric acid
With phosphoric acid at 30 - 35℃;
With formic acid bei Siedetemperatur;
pseudoionone
1117-41-5

pseudoionone

3-methyl-4t-(2,6,6-trimethyl-cyclohex-1-enyl)-but-3-en-2-one semicarbazone
17737-40-5

3-methyl-4t-(2,6,6-trimethyl-cyclohex-1-enyl)-but-3-en-2-one semicarbazone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: concentrated sulfuric acid
View Scheme
pseudoionone
1117-41-5

pseudoionone

(+/-)-3-methyl-4t-(2,6,6-trimethyl-cyclohex-2-enyl)-but-3-en-2-one semicarbazone
1028-07-5

(+/-)-3-methyl-4t-(2,6,6-trimethyl-cyclohex-2-enyl)-but-3-en-2-one semicarbazone

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aqueous phosphoric acid / 30 - 35 °C
View Scheme
pseudoionone
1117-41-5

pseudoionone

C17H32O2
60437-14-1

C17H32O2

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: H2 / Pd-C / ethanol
2: (i) Zn, benzene, (ii) POCl3, Py
View Scheme
Multi-step reaction with 2 steps
1: H2 / Pd-C / ethanol
2: PhCO2H / benzene
View Scheme
pseudoionone
1117-41-5

pseudoionone

C13H20O2

C13H20O2

Conditions
ConditionsYield
With ferredoxin reductase; [2Fe-2S] ferredoxin; Novosphingobium aromaticivorans DSM12444 monooxygenase CYP101B1; NADH; bovine liver catalase In aq. buffer Enzymatic reaction; regioselective reaction;

3,6,10-trimethyl-3,5,9-Undecatrien-2-one Chemical Properties

The IUPAC name of 3,6,10-trimethyl-3,5,9-Undecatrien-2-one (CAS NO.1117-41-5):
: (3E,5E)-3,6,10-trimethylundeca-3,5,9-trien-2-one
Synonyms: 2,6,9-Trimethylundeca-2,6,8-trien-10-one ; 3,5,9-Undecatrien-2-one, 3,6,10-trimethyl- ; 3,6,10-Trimethylundeca-3,5,9-trien-2-one ; Iso-methylpseudoionone ; Methylisopseudoionone ; Pseudo-Isomethyl ionone 
CAS: 1117-41-5
EINECS: 214-245-8
Molecular Formula: C14H22O
Formula Weight: 206.32388 g/mol
Molecular Structure:

Index of Refraction: 1.474 
Density: 0.87 g/cm3 
Flash Point: 137.6 °C 
Boiling Point: 313.6 °C at 760 mmHg

3,6,10-trimethyl-3,5,9-Undecatrien-2-one Toxicity Data With Reference

The toxicity of 3,6,10-trimethyl-3,5,9-Undecatrien-2-one (CAS NO.1117-41-5):

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 2500mg/kg (2500mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 413, 1988.
rat LDLo oral 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 413, 1988.

3,6,10-trimethyl-3,5,9-Undecatrien-2-one Consensus Reports

Reported in EPA TSCA Inventory.

3,6,10-trimethyl-3,5,9-Undecatrien-2-one Safety Profile

The safety information of 3,6,10-trimethyl-3,5,9-Undecatrien-2-one (CAS NO.1117-41-5):
Slightly toxic by ingestion and skin contact. When heated to decomposition it emits acrid smoke and irritating vapors.

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