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Merck
CN

I18709

Isophorone

97%

Synonym(s):

3,5,5-Trimethyl-2-cyclohexen-1-one

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About This Item

Empirical Formula (Hill Notation):
C9H14O
CAS Number:
78-59-1
Molecular Weight:
138.21
UNSPSC Code:
12352100
NACRES:
NA.22
PubChem Substance ID:
24895951
EC Number:
201-126-0
Beilstein/REAXYS Number:
1280721
MDL number:
MFCD00001584

Key Documents

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Product Name

Isophorone, 97%

InChI key

HJOVHMDZYOCNQW-UHFFFAOYSA-N

InChI

1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

SMILES string

CC1=CC(=O)CC(C)(C)C1

vapor density

4.77 (vs air)

vapor pressure

0.2 mmHg ( 20 °C)

assay

97%

form

liquid

autoignition temp.

864 °F

expl. lim.

3.8 %

refractive index

n20/D 1.476 (lit.)

bp

213-214 °C (lit.)

mp

−8 °C (lit.)

density

0.923 g/mL at 25 °C (lit.)

Quality Level

200

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pictograms

Health hazardExclamation mark
GHS08,GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Dermal - Acute Tox. 4 Oral - Carc. 2 - Eye Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

10 - Combustible liquids

wgk

WGK 1

flash_point_f

204.8 °F - closed cup

flash_point_c

96.0 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

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Certificates of Analysis (COA)

Lot/Batch Number
MKCX9920
MKCR3249
MKCP0684
MKCC9506
MKBR6536V

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Errol V Mathias et al.
Langmuir : the ACS journal of surfaces and colloids, 24(3), 692-700 (2007-12-07)
Rf-IPDU-PEGs belong to a class of fluoroalkyl-ended poly(ethylene glycol) polymers (Rf-PEGs), where the IPDU (isophorone diurethane) functions as a linker to connect each end of the PEG chain to a fluoroalkyl group. The Rf-IPDU-PEGs form hydrogels in water with favorable
Shilpa C Mhadgut et al.
Chemical communications (Cambridge, England), (8)(8), 984-985 (2004-04-08)
The sonochemical asymmetric hydrogenation of isophorone (3,3,5-trimethyl-2-cyclohexenone) by proline-modified Pd/Al2O3 catalysts is described; presonication of a commercial Pd/Al2O3-proline catalytic system resulted in highly enhanced enantioselectivities (up to 85% ee).
Bojidarka B Ivanova
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 65(5), 1035-1040 (2006-07-11)
Possibilities of linear-dichroic infrared (IR-LD) spectroscopy based on oriented solid samples as suspension in nematic liquid crystal have been applied for detailed experimental IR-band assignment and structural information of 2-[5,5-dimethyl-3-(2-phenyl-vinil)-cyclohex-2-enylidene]-malononitrile, 2-[5,5-dimethyl-3-[2-(2-methoxyphenyl)vinyl]cyclo-hex-2-enylidene]malononitrile and 2-[3-[2-(2,4-dimethoxyphenyl)vinyl]-5,5-dimethylcyclohex-2-enylidene]malononitrile. The data of last two compounds have
J L O'Donoghue et al.
Mutation research, 206(2), 149-161 (1988-10-01)
3 ketone solvents (methyl ethyl ketone (MEK), methyl isobutyl ketone (MiBK), and isophorone) were tested for potential genotoxicity. The assays of MEK and MiBK included the Salmonella/microsome (Ames) assay, L5178Y/TK+/- mouse lymphoma (ML) assay, BALB/3T3 cell transformation (CT) assay, unscheduled
Mourad Daoubi et al.
Journal of agricultural and food chemistry, 53(15), 6035-6039 (2005-07-21)
Diisophorone (1) was tested against two strains of the necrotrophic plant pathogen Botrytis cinerea. Fungal sensitivity varied according to the strain. B. cinera 2100 was more sensitive than B. cinereaUCA992: its mycelial growth was significantly inhibited at concentrations of 50
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