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IUPAC name :

2,7,7-trimethylbicyclo[3.1.1]heptan-3-one

InChI :

InChI=1/C10H16O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-8H,4-5H2,1-3H3

InChIKey :

MQPHVIPKLRXGDJ-UHFFFAOYAO

SMILES :

CC1C2CC(C2(C)C)CC1=O

cas number :	547-60-4
(EINECS) number :	208-926-9
molar refractivity :	44.49 ± 0.3 cm3
parachor :	366.8 ± 6.0 cm3
index of refraction :	1.467 ± 0.02
surface tension :	27.5 ± 3.0 dyne/cm
density :	0.950 ± 0.06 g/cm3
polarizability :	17.63 ± 0.5 10-24cm3
XlogP :	2.40
molecular weight :	152.2334400
formula :	C10 H16 O
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

organoleptics :

properties :

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

boiling point :

210.00 to 213.00 °C. @ 760.00 mm Hg

flash point :

163.00 °F. TCC ( 72.78 °C. )

logP (o/w) :

2.14

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

safety references :

EPI System :

view

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

2,7,7-trimethylbicyclo[3.1.1]heptan-3-one

(EINECS) number :

208-926-9

chemidplus :

000547604

EPA Substance Registry Services :

547-60-4

references :

2,7,7-trimethylbicyclo[3.1.1]heptan-3-one

NIST Chemistry WebBook :

1716308711

pubchem :

154340

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
(1)-(1alpha,2alpha, 5alpha)-2,6,6-	trimethyl bicyclo(3.1.1)heptan-3-one
(1alpha,2alpha,5alpha)-2,6,6-	trimethyl bicyclo(3.1.1)heptan-3-one
2,7,7-	trimethylbicyclo[3.1.1]heptan-3-one
soluble in :
	alcohol
insoluble in :
	water
natural occurrence in :
data page	cistus oil @ 1.5%
data page	cypress cone oil egypt @ 0.1%
data page	hyssop oil @ 18.1%
data page	hyssop oil CO2 extract @ 12.0%
data page	lavender oil spike spain @ 0.04%
data page	lime oil distilled peru @ 0.05%
data page	sage oil dalmatian @ 0.60%
data page	sage oil england @ 1.10%
data page	wormwood oil annus france @ 0.00-0.32%

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