tetrahydromyrcenyl acetate 68480-08-0

tetrahydromyrcenyl acetate

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IUPAC name :

2,6-dimethyloctan-2-yl acetate

InChI :

InChI=1/C12H24O2/c1-6-10(2)8-7-9-12(4,5)14-11(3)13/h10H,6-9H2,1-5H3

InChIKey :

UCFDRKLPNGITFF-UHFFFAOYAC

SMILES :

CCC(C)CCCC(C)(C)OC(=O)C

cas number :	68480-08-0
(EINECS) number :	270-884-2
molar refractivity :	59.34 ± 0.3 cm3
parachor :	526.7 ± 4.0 cm3
index of refraction :	1.428 ± 0.02
surface tension :	27.2 ± 3.0 dyne/cm
density :	0.868 ± 0.06 g/cm3
polarizability :	23.52 ± 0.5 10-24cm3
XlogP :	4.70
molecular weight :	200.3177600
formula :	C12 H24 O2
NMR Predictor :	Predict

export tariff code :

2915.39.0000

fda reg :

unspecified

organoleptics :

odor type :

citrus

odor strength :

medium

odor description :¹
at 100.00 %.

fresh citrus herbal mossy woody lavender

odor sample from :

Millennium Chemicals

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.85800 to 0.86700 @ 25.00 °C.

pounds per gallon - calc. :

7.139 to 7.214

refractive index :

1.41000 to 1.43200 @ 20.00 °C.

boiling point :

211.00 to 212.00 °C. @ 760.00 mm Hg

acid value :

2.00 max. KOH/g

vapor pressure :

0.18000 mm/Hg @ 25.00 °C.

vapor density :

>1 ( Air = 1 )

flash point :

184.00 °F. TCC ( 84.44 °C. )

logP (o/w) :

4.41

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.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for tetrahydromyrcenyl acetate usage levels up to :

9.0000 % in the fragrance concentrate.

recommendation for tetrahydromyrcenyl acetate usage levels up to :

not for flavor use.

safety references :

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 1993

WGK Germany :

2,6-dimethyloctan-2-yl acetate

(EINECS) number :

270-884-2

chemidplus :

068480080

EPA Substance Registry Services :

68480-08-0

references :

2,6-dimethyloctan-2-yl acetate

pubchem :

686754

Cosmetics :

Cosmetic uses :

perfuming agents

other :

reference :

Luebke, William tgsc, (1994)¹

CosIng :

cosmetic data

synonyms :
2,6-	dimethyl-2-octanol acetate
2,6-	dimethyl-2-octyl acetate
2,6-	dimethyloctan-2-yl acetate
	tetrahydroocimenyl acetate
soluble in :
	alcohol
insoluble in :
	water
(odor and/or flavor) blends with :
6-	acetoxydihydrotheaspirane
	bigarade oxide
	calamus rhizome oil
beta-	caryophyllene alcohol
(S)-(-)-	citronellal
	citronellol
	coriander leaf oil
	decanal dimethyl acetal
	dipentene
	dipentene terpene hydrocarbon byproducts
	farnesene
	herbal cyclohexane
	ivy carbaldehyde
2,4-	ivy carbaldehyde
3,5-	ivy carbaldehyde
3,6-	ivy carbaldehyde
	jambu oleoresin
	lavender oil
	linalyl acetate
	longiborneol
	myrcenol
	nerol
	neryl acetate
	nonisyl propionate
	petitgrain heptane
	rhodinol
	rhubarb pyran
	saffron pyranone
alpha-	terpineol
alpha-	terpinyl acetate
	terpinyl formate
	tetrahydrolinalool
	tobacco leaf absolute
	verbena absolute france
(odor and/or flavor) used in :
	bouquet
	citrus
	herbal
	lavender
	moss
	petitgrain
	woody
natural occurrence in :
	not found in nature

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