(±)-alpha-terpinyl acetate

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IUPAC name :

2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl acetate

InChI :

InChI=1/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3

InChIKey :

IGODOXYLBBXFDW-UHFFFAOYAB

SMILES :

CC1CCC(C=C1)(C(C)C)OC(=O)C

cas number :	80-26-2
(EINECS) number :	201-265-7
beilstein number :	3198769
fema number :	3047
coe number :	205
fl. number :	09.015
molar refractivity :	57.29 ± 0.4 cm3
parachor :	486.4 ± 6.0 cm3
index of refraction :	1.467 ± 0.03
surface tension :	30.8 ± 5.0 dyne/cm
density :	0.95± 0.1 g/cm3
polarizability :	22.71 ± 0.5 10-24cm3
XlogP :	3.10
molecular weight :	196.2860000 (IUPAC)
formula :	C12 H20 O2
NMR Predictor :	Predict

InChI :

InChI=1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3/t11-,12+

InChIKey :

URVNHQCLMBMWIW-HAQNSBGRBY

SMILES :

O=C(O[C@]1(CC[C@@H](\C(=C)C)CC1)C)C

cas number :	59632-85-8
(EINECS) number :	261-828-8
molar refractivity :	56.94 ± 0.4 cm3
parachor :	486.2 ± 6.0 cm3
index of refraction :	1.460 ± 0.03
surface tension :	30.0 ± 5.0 dyne/cm
density :	0.94 ± 0.1 g/cm3
polarizability :	22.57 ± 0.5 10-24cm3
XlogP :	3.30
molecular weight :	196.2860000 (IUPAC)
formula :	C12 H20 O2
NMR Predictor :	Predict

InChI :

InChI=1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h11H,1,5-8H2,2-4H3/t11-,12-

InChIKey :

URVNHQCLMBMWIW-TXEJJXNPBH

SMILES :

O=C(O[C@@]1(CC[C@@H](\C(=C)C)CC1)C)C

cas number :	20777-47-3
(EINECS) number :	244-028-3
molar refractivity :	56.94 ± 0.4 cm3
parachor :	486.2 ± 6.0 cm3
index of refraction :	1.460 ± 0.03
surface tension :	30.0 ± 5.0 dyne/cm
density :	0.94 ± 0.1 g/cm3
polarizability :	22.57 ± 0.5 10-24cm3
XlogP :	3.30
molecular weight :	196.2860000 (IUPAC)
formula :	C12 H20 O2
NMR Predictor :	Predict

IUPAC name :

(1-methyl-4-propan-2-ylidenecyclohexyl) acetate

InChI :

InChI=1/C12H20O2/c1-9(2)11-5-7-12(4,8-6-11)14-10(3)13/h5-8H2,1-4H3

InChIKey :

ZKKBZSOYCMSYRW-UHFFFAOYAH

SMILES :

CC(=C1CCC(CC1)(C)OC(=O)C)C

cas number :	10235-63-9
(EINECS) number :	233-564-3
molar refractivity :	56.87 ± 0.4 cm3
parachor :	483.0 ± 6.0 cm3
index of refraction :	1.467 ± 0.03
surface tension :	30.8 ± 5.0 dyne/cm
density :	0.95 ± 0.1 g/cm3
polarizability :	22.54 ± 0.5 10-24cm3
XlogP :	2.70
molecular weight :	196.2860000 (IUPAC)
formula :	C12 H20 O2
NMR Predictor :	Predict

export tariff code :

2915.39.9050

fda reg :

172.515

Suppliers :

Advanced Biotech :

terpinyl acetate
80% min. natural

Berje :

Terpinyl Acetate

Berje :

Terpinyl Acetate
Natural

Fleurchem :

terpinyl acetate
natural

terpinyl acetate
60-85% min. nature identical kosher

Penta :

terpinyl acetate extra
FCC

Penta :

terpinyl acetate
natural

Polarome :

TERPINYL ACETATE

Sigma-Aldrich-SAFC :

Terpinyl acetate
≥95%, Kosher
Odor: herbaceous; spicy; citrus

Vigon :

Terpinyl Acetate
Odor: SWEET, REFRESHING, HERBACEOUS

Vigon :

Terpinyl Acetate
Purified 95%
Odor: SWEET, REFRESHING, HERBACEOUS

organoleptics :

odor type :

herbal

odor strength :

medium

odor description :¹
at 100.00 %.

herbal bergamot lavender lime citrus

odor sample from :

Berje Inc.

substantivity :

20 Hour(s)

properties :

appearence :

colorless clear liquid

assay :

96.00 to 100.00 % sum of isomers

Food Chemicals Codex Listed :

specific gravity :

0.95400 to 0.96200 @ 25.00 °C.

pounds per gallon - calc. :

7.938 to 8.005

specific gravity :

0.95500 to 0.96300 @ 20.00 °C.

pounds per gallon - calc. :

7.956 to 8.022

refractive index :

1.46300 to 1.46700 @ 20.00 °C.

boiling point :

220.00 °C. @ 760.00 mm Hg

acid value :

1.00 max. KOH/g

flash point :

211.00 °F. TCC ( 99.44 °C. )

logP (o/w) :

3.98

shelf life :

24.00 month(s) or longer if stored properly.

storage :

store in cool, dry place in tightly sealed containers, protected from heat and light.

safety :

most important hazard(s) :

Xi - Irritant

R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.

Human experience :

5 % solution: no irritation or sensitization.

Oral Toxicity(LD50) :

Oral-Rat 5075.00 mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Oral-Mouse 4800.00 mg/kg
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 58(10), Pg. 27, 1993.

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Inhalation-Mammal ? >1000.00 mg/m3

safety in use :

recommendation for (±)-alpha-terpinyl acetate usage levels up to :

10.0000 % in the fragrance concentrate.

recommendation for (±)-alpha-terpinyl acetate usage levels up to :

260.0000 ppm in the flavor.

safety references :

msds :

msds

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl acetate

(EINECS) number :

201-265-7

RTECS :

OT0200000 for 80-26-2

chemidplus :

000080262

EPA Substance Registry Services :

80-26-2

(EINECS) number :

261-828-8

chemidplus :

059632858

EPA Substance Registry Services :

59632-85-8

(EINECS) number :

244-028-3

chemidplus :

020777473

EPA Substance Registry Services :

20777-47-3

(1-methyl-4-propan-2-ylidenecyclohexyl) acetate

(EINECS) number :

233-564-3

chemidplus :

010235639

EPA Substance Registry Services :

10235-63-9

references :

2-(4-methyl-1-cyclohex-3-enyl)propan-2-yl acetate

fl. number :

09.015

NIST Chemistry WebBook :

pubchem :

pubchem :

pubchem :

(1-methyl-4-propan-2-ylidenecyclohexyl) acetate

pubchem :

659404

Cosmetics :

Cosmetic uses :

perfuming agents

other :

reference :

Luebke, William tgsc, (1981)¹

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

C of A

synonyms :
	lindenyl acetate
para-	menth-1-en-8-ol acetate
para-	menth-1-en-8-yl acetate
1-	methyl-1-(4-methyl cyclohex-3-enyl) ethyl ethanoate
2-(4-	methyl-1-cyclohex-3-enyl)propan-2-yl acetate
alpha-	terpineol acetate
alpha-	terpinyl acetate
(1)-alpha,alpha,4-	trimethyl cyclohex-3-ene-1-methyl acetate
(±)-alpha,alpha,4-	trimethyl cyclohex-3-ene-1-methyl acetate
alpha,alpha,4-	trimethyl-3-cyclohexene-1-methanol acetate
soluble in :
	alcohol
	fixed oils
	kerosene
	paraffin oil
	propylene glycol
insoluble in :
	water
stability :
	alcoholic lotion
	antiperspirant
	deo stick
	detergent perborate
	fabric softener
	hard surface cleaner
	liquid detergent
	non-discoloring in most media
	shampoo
	soap
(odor and/or flavor) blends with :
	allyl amyl glycolate
	allyl cyclohexyl propionate
iso	amyl acetate
iso	amyl benzoate
alpha-	amyl cinnamaldehyde
iso	amyl salicylate
para-	anisaldehyde
para-	anisyl acetate
para-	anisyl alcohol
	benzyl acetate
	benzyl isobutyrate
	benzyl propionate
	bergamot oil
	blood orange oil
	bois de rose oil
	cinnamyl alcohol
	citral
	citronellyl acetate
	citrus carbaldehyde
	clary sage oil
	clover nitrile
	coriander seed oil
	cyclamen aldehyde
	cyclohexyl ethyl alcohol
	decanal
	diethyl malonate
	dihydromyrcenol
	dodecanal
	ethyl acetoacetate
	ethyl butyrate
	ethyl cinnamate
	ethyl heptanoate
	ethyl vanillin
	fir balsam absolute
	fir needle oil
	floral pyranol
	frankincense oil
	galbanum oil
	geraniol
	geranyl acetate
	grapefruit pentanol
	green acetate
	heliotropin
(Z)-3-	hexen-1-yl acetate
(Z)-3-	hexen-1-yl salicylate
	hexyl acetate
alpha-	hexyl cinnamaldehyde
	ho leaf oil
	hyacinth ether
	ionones
	leaf acetal
	leerall
	lemon oil
	lemongrass oil
	lime oil
	linalool
laevo-	linalool
	linalool oxide
	linalyl acetate
	methyl benzoate
	methyl dihydrojasmonate
	methyl heptenone
	muguet octadienol
	nerol
	neryl acetate
	nonanal
	nonanol
	nopyl acetate
	ocean propanal
	orange oil
	petitgrain oil
	phenethyl acetate
	phenethyl alcohol
	rose butanoate
	santall
	strawberry glycidate 1
	styralyl acetate
alpha-	terpineol
	tetrahydrolinalool
	tetrahydromyrcenol
gamma-	undecalactone
	vanilla absolute
	verbena oil
	woody acetate
	woody amylene
(odor and/or flavor) used in :
	almond
	apricot
	bergamot
	cajuput
	cardamom
	cherry
	citrus
	cologne
	currant black currant
	cypress
	evergreen
	fern fougere
	fresh
	gooseberry
	grapefruit
	jicky
	lavender
	lemon
	lime
	niaouli
	orange
	orange bitter orange
	peach
	pine needle
	plum
	plum greengage plum
	plum mirabelle plum
	presence
	rain spring rain
	raspberry
	sage
	seedy
	tide
natural occurrence in :
data page	armoise oil morocco @ 0.1%
data page	artemisia deserti krasch. oil iran @ 0.30%
data page	basil oil sweet poland @ 0.85%
data page	bergamot oil @ 0.071-0.263%
data page	blood orange oil (citrus sinensis l. var. sanguinello) italy @ 0.006%
data page	blood orange oil (citrus sinensis l. var. tarocco) italy @ 0.003%
data page	blood orange oil italy @ 0.004%
	cajuput
	cardamom
data page	cardamom oil CO2 extract guatemala @ 40.90%
data page	cardamom seed oil @ 24.60%
data page	carrot seed oil spain @ 0.03-0.08%
data page	carrot weed oil @ 5.33%
data page	cascarilla bark oil @ 0.16%
data page	cassis bud oil @ trace-0.40%
data page	cedarleaf oil canada @ 0.15-0.40%
data page	citronella oil ceylon @ 0.01%
data page	citronella oil china @ 0.23%
data page	citronella oil java @ 0.16%
data page	clary sage oil france @ trace%
data page	clary sage oil sardinia @ 22.10%
	clove bud
data page	crithmum maritimum l. oil turkey @ <0.10%
	currant black currant
	cypress
data page	cypress cone oil egypt @ 2.2%
data page	cypress oil @ 4.10-6.47%
	erigeron
data page	eucalyptus camaldulensis dehnh. leaf oil ethiopia @ 12.20%
data page	eucalyptus globulus oil rwanda @ 3.10%
data page	eucalyptus tereticornis smith leaf oil ethiopia @ 1.30%
data page	eucalyptus urophylla s.t. blake leaf oil ethiopia @ 11.60%
data page	grapefruit oil c.p. @ 0.01%
data page	grapefruit oil c.p. @ trace%
data page	grapefruit oil c.p. @ trace%
data page	grapefruit oil c.p. italy @ 0.04%
data page	grapefruit oil CO2 extract @ 0.02%
data page	hinoki leaf oil @ 9.09%
data page	hinoki root oil @ 0.79%
data page	hinoki wood oil @ 0.19%
data page	ho leaf oil @ 0.18%
data page	juniper branch oil @ 0.10%
data page	juniper needle oil @ <0.10%
data page	laurel bark oil @ 17.3%
data page	laurel berry oil @ 18.2%
data page	laurel leaf oil @ 16.8%
data page	laurel leaf oil turkey @ 9.80%
data page	laurel stem oil @ 20.5%
data page	laurel wood oil @ 44.8%
data page	layana oil kenya @ 0.94%
data page	lime oil CO2 extract mexico @ 0.15%
data page	lovage flower oil @ 4.70%
data page	lovage leaf oil @ 2.60%
data page	lovage root oil @ 0.22%
data page	lovage seed oil @ 0.80%
	mace
data page	mace oil CO2 extract @ 0.10%
data page	mandarin oil uruguay @ trace%
data page	manuka var. rotundifolium oil australia @ 1.30%
	melaleuca
data page	myrtle oil @ 1.37%
data page	neroli bigarde oil france @ trace%
data page	neroli oil CO2 extract @ 0.14%
data page	nutmeg flower oil @ 0.64%
data page	nutmeg leaf oil @ 0.02-0.47%
data page	nutmeg oil india @ 0.14%
	orange peel bitter
data page	orange peel oil bitter italy @ 0.03%
data page	orange peel oil sweet c.p. blond italy @ 0.002%
data page	orange peel oil sweet c.p. blond italy @ 0.003%
data page	orange peel oil sweet c.p. blond italy @ 0.003%
data page	orange peel oil sweet c.p. blond italy @ 0.004%
data page	orange peel oil sweet c.p. blond italy @ 0.006%
	orange peel sweet
data page	parsley leaf oil @ trace%
	pepper
data page	petitgrain lemon oil @ 7.30%
data page	petitgrain oil @ 0.10%
data page	petitgrain sweet oil @ 0.12%
data page	pine needle oil scotch siberia @ 0.3-0.5%
data page	pteronia oil @ 0.80%
data page	rosemary oil egypt @ 0.36%
	sage
data page	sage oil reunion @ trace%
data page	sage oil sardinia @ 0.50%
data page	sage oil spain @ 0.20%
data page	sage oil spain @ 5.8%
data page	savin oil @ 4.80%
data page	skimmia laureola oil @ 0.9%
data page	thyme oil wild or creeping canada @ 9.60%
data page	valerian root oil CO2 extract china @ 0.62%
data page	wormwood oil cuba @ 0.09%

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