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CAS No. :	112-12-9
Formula :	C₁₁H₂₂O
M.W :	170.29
SMILES Code :	CC(CCCCCCCCC)=O
Synonyms :	Methylnonylketone; IBI-246
MDL No. :	MFCD00009583
InChI Key :	KYWIYKKSMDLRDC-UHFFFAOYSA-N
Pubchem ID :	8163

GHS Pictogram:
Signal Word:	Danger
Hazard Statements:	H227-H410-H372
Precautionary Statements:	P210-P280-P370+P378-P403+P235-P501
Class:	9
UN#:	3082
Packing Group:	Ⅲ

Yield	Reaction Conditions	Operation in experiment
100%		A solution of 5 undecan-2-one (306 mg, 1.8 mmol) in 6 THF (8 mL) was cooled to -78 C. , then 7 LDA (2M solution in THF, 1.05 mL, 2.1 mmol) was added slowly. The mixture was stirred at -78 C. for 45 mins. A solution of 8 <strong>[300374-83-8]2,2,2-trifluoro-1-(3,4-dimethoxyphenyl)ethanone</strong> (234 mg, 1.0 mmol) in THF (2 mL) was added slowly. After stirred at -78 C. for 4 hrs, the mixture was warmed to RT for 30 mins. 20 mL of Sat'd aq. NH4Cl was added. This mixture was extracted with diethyl ether (30 ml) twice. The combined ether layer was washed with brine (20 mL), dried over Na2SO4 and concentrated under vacuum. The residue was purified by ISCO flash column (0-10% 9 ethyl acetate/hexanes to afford 10 title compound 404 mg (100%). LC/MS: Rf=6.88 min, purity>95%, (M+H)+=404.68. 1H NMR (300 MHz, CDCl3) δ 7.13-7.22 (m, 1H), 6.91-7.05 (m, 1H), 6.83 (d, J=8.50 Hz, 1H), 3.85 (s, 3H), 3.86 (s, 3H), 3.05-3.36 (m, 2H), 2.28-2.58 (m, 2H), 1.40-1.61 (m, 2H), 1.22 (br. s., 12H), 0.86 (t. J=6.45 Hz, 3H)
35 mg		To a solution of undecan-2-one (306 mg, 1.8 mmol) in THF(8 mL) at 78 C, LDA (2 M solution in THF, 1.1 mL, 2.2 mmol) wasadded slowly. The mixture was stirred at 78 C for 45 min. Next, asolution of <strong>[300374-83-8]2,2,2-trifluoro-1-(3,4-dimethoxyphenyl)ethanone</strong>(234 mg, 1.0 mmol) in THF (0.5 mL) was added slowly. The solutionwas stirred at 78 C for 3 h 40 mL of saturated NH4Cl was addedand the mixture was extracted from 20 mL of diethyl ether twice.The ether layers were combined and washed with 20 mL of brine,dried over Na2SO4 and concentrated by rotary evaporation. Theresidue was purified by silica chromatography with 0e10% ethylacetate/hexanes. The residue was re-suspended in toluene (4 mL),mixed with pTsOH (48 mg, 0.25 mmol), and heated at 125 C for 1 h.After completion, the mixture was concentrated by rotary evaporationand purified by silica with 0e10% ethyl acetate/hexanes togive the title compound. Yield 35 mg, 0.095 mmol (9.5%). LC/MS:Rf 8.42 min. Purity >95%. 1H NMR (300 MHz, CHLOROFORM-d):d 7.32 (s, J 3.51 Hz, 1H), 7.26 (s, J 3.04 Hz, 1H), 6.98 (s, J 3.30 Hz,1H), 6.66e6.72 (m, 1H), 6.50 (s, 1H), 3.94 (d, J 2.93 Hz, 6H), 2.77(d, J 7.62 Hz, 2H), 1.65 (d, J 7.62 Hz, 3H), 1.23e1.47 (m, 11H),0.83e0.93 (m, 3H), 0.00 (s, 1H). m/z 391.1855 [M Na].

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P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
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P337 + P313	IF eye irritation persists: Get medical advice/attention.
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P401
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Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

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CAS No.: 112-12-9

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CAS No.: 112-12-9

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Product Details of 2-Undecanone

Safety of 2-Undecanone

Application In Synthesis of 2-Undecanone

[ 112-12-9 ] Synthesis Path-Downstream 1~4

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Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed