isopiperitenone

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IUPAC name :

3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

InChI :

InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3

InChIKey :

SEZLYIWMVRUIKT-UHFFFAOYAU

SMILES :

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

cas number :	529-01-1
molar refractivity :	45.48 ± 0.3 cm3
parachor :	373.3 ± 6.0 cm3
index of refraction :	1.481 ± 0.02
surface tension :	29.8 ± 3.0 dyne/cm
density :	0.940 ± 0.06 g/cm3
polarizability :	18.03 ± 0.5 10-24cm3
XlogP :	1.50
molecular weight :	150.2175600
formula :	C10 H14 O

IUPAC name :

(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

InChI :

InChI=1/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6,9H,1,4-5H2,2-3H3/t9-/m0/s1

InChIKey :

SEZLYIWMVRUIKT-VIFPVBQEBO

SMILES :

CC1=CC(=O)[C@@H](CC1)C(=C)C

cas number :	529-01-1 (S)
molar refractivity :	45.48 ± 0.3 cm3
parachor :	373.3 ± 6.0 cm3
index of refraction :	1.481 ± 0.02
surface tension :	29.8 ± 3.0 dyne/cm
density :	0.940 ± 0.06 g/cm3
polarizability :	18.03 ± 0.5 10-24cm3
XlogP :	1.50
molecular weight :	150.2175600
formula :	C10 H14 O

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

odor description :

sweet fruity

properties :

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

boiling point :

228.00 to 229.00 °C. @ 760.00 mm Hg

flash point :

196.00 °F. TCC ( 91.11 °C. )

logP (o/w) :

2.15

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

safety references :

EPI System :

view

3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

chemidplus :

000529011

EPA Substance Registry Services :

529-01-1

dtp/nci :

120531

(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

references :

3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

NIST Chemistry WebBook :

2984078444

pubchem :

656051

(6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
para-	mentha-1,8-dien-3-one
para-	mentha-1,8(9)-dien-3-one
1,8(9)-para-	menthadien-3-one
1-	methyl-4-isopropenyl-1-cyclohexen-3-one
3-	methyl-6-(1-methyl ethenyl)-2-cyclohexen-1-one
3-	methyl-6-prop-1-en-2-ylcyclohex-2-en-1-one
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
	acetal 318
iso	amyl 3-(2-furan) propionate
iso	amyl 3-methyl thiopropionate
	amyl angelate
iso	amyl angelate
alpha-	amyl cinnamaldehyde
	amyl furoate
iso	amyl heptanoate
iso	amyl propionate
para-	anisyl propionate
	benzyl acetate
	benzyl acetoacetate
	benzyl acetone
	benzyl cinnamate
	benzyl formate
	benzyl methyl tiglate
	boronia absolute
	butyl heptanoate
iso	butyl heptanoate
	butyl levulinate
iso	butyl methyl ketone
	butyl tiglate
	butyl undecylenate
	cassis methanol
	chamomile propionate
	chamomile valerate
	citronellyl acetate
	clary propyl acetate
	coriander oleoresin
	cuminyl acetate
2-	decalinyl acetate
	diethyl malate
N,N-	diethyl octanamide
2,4-	difurfuryl furan
	dimethyl benzyl carbinyl acetate
	dimethyl benzyl carbinyl butyrate
(E+Z)-4,8-	dimethyl-3,7-nonadien-2-one
	ethyl 3-octenoate
	ethyl 4-pentenoate
	fusel oil
	geraniol
	geranyl tiglate
2-	heptanol
	herbal undecanone
(E)-2-	hexenoic acid
	hexoxyacetaldehyde dimethyl acetal
	hexyl tiglate
2-	hexyl-4-acetoxytetrahydrofuran
beta-	ionone
	jasmin absolute
	linalyl octanoate
para-	menth-1-ene-9-ol
	menthadienyl formate
1-para-	menthen-9-yl acetate
	menthone-8-thioacetate
3-	mercaptohexyl acetate
ortho-	methoxybenzyl ethyl ether
	methoxymelonal
	methyl benzyl acetate (mixed ortho-,meta-,para-)
2-	methyl butyl isovalerate
	methyl cyclogeranate
	methyl hexyl ether
N-	methyl ionone
alpha-iso	methyl ionone (90% min.)
2-	methyl-2-pentenoic acid
	myrtenyl acetate
	nonan-3-yl acetate
3-	nonanone
	nonisyl acetate
3-	octanon-1-ol
2-	octen-4-one
	orris capronate
	patchouli absolute
1-	penten-3-ol
	petitgrain lemon oil
beta-sesqui	phellandrene
	phenethyl isobutyrate
	phenethyl isovalerate
	rhubarb pyran
	rose undecene
	rue flower oil colombia
	rue oil
	spathulenol
	star fruit oil cuba
	tagete flower oil rwanda
	tagete oil
	tagete oil CO2 extract
	tagete oil turkey
	tagete oil zambia
	tricyclodecenyl propionate
	tropical 3-thiobutyrate
	tropical indene
	tropical ionone
	tropical thiazole
	viridiflorol
(odor and/or flavor) used in :
	fruit
	herbal
	mint
natural occurrence in :
data page	dill weed oil cuba @ 0.40%
data page	gingergrass oil @ 0.11%
data page	laurel leaf oil turkey @ 0.10-0.20%
data page	lime oil expressed florida @ trace%
data page	mastic fruit oil @ 2.21%
data page	mentha longifolia (l.) huds. oil jordan @ 0.50%
	mentha pulegium var. villona benth.
data page	orange peel oil bitter china @ 0.02%
data page	pennyroyal oil @ trace%
data page	tagete oil turkey @ 0.26%
data page	tsauri grass oil @ 1.40%

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