safrole

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IUPAC name :

5-prop-2-enyl-1,3-benzodioxole

InChI :

InChI=1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2

InChIKey :

ZMQAAUBTXCXRIC-UHFFFAOYAD

SMILES :

C=CCC1=CC2=C(C=C1)OCO2

(EINECS) number :	202-345-4
eu annex :	605-020-00-9
cas number :	94-59-7
jecfa number :	1792
molar refractivity :	46.32 ± 0.3 cm3
parachor :	368.0 ± 4.0 cm3
index of refraction :	1.551 ± 0.02
surface tension :	41.4 ± 3.0 dyne/cm
density :	1.118 ± 0.06 g/cm3
polarizability :	18.36 ± 0.5 10-24cm3
xlogp :	3.10
molecular weight :	162.1852000
formula :	C10 H10 O2
BioActivity Analysis :	7389738

fda reg :

unspecified

h. number :

2932.94.0000

organoleptics :

odor type :

spicy

odor strength :

medium ,
recommend smelling in a 10.00 % solution or less

odor description :
at 10.00 % in dipropylene glycol.

sweet warm spicy woody floral sassafrass anise

substantivity :

44 Hour(s)

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 - 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.07000 - 1.10000 @ 25.00 °C.

pounds per gallon - calc. :

8.903 to 9.153

refractive index :

1.52700 - 1.53800 @ 20.00 °C.

melting point :

10.50 - 11.50 °C. @ 760.00 mm Hg

boiling point :

232.00 - 234.00 °C. @ 760.00 mm Hg

boiling point :

143.00 - 144.00 °C. @ 50.00 mm Hg

logp :

3.45

safety :

most important hazard(s) :

T - Toxic.

Oral Toxicity(LD50) :

Oral-Rat 1950.00 mg/kg TXAPA9 7,18,1965

Dermal Toxicity(LD50) :

Skin-Rabbit >5.00 gm/kg FCTXAV 12,983,1974

flash point ( Deg. F. ) :

208.00 °F. TCC ( 97.78 °C. )

limits in the finished product for - "leave on the skin contact" :

0.0100 % Restriction.

limits in the finished product for - "wash off the skin contact" :

0.0100 % Restriction.

limits in the finished product for - "no skin contact" :

0.0100 % Restriction.

recommendation for safrole usage levels up to :

PROHIBITED : Should not be used as a fragrance ingredient.

safety links :

(EINECS) number :

202-345-4

rtecs :

CY2800000 for 94-59-7

chemidplus :

000094597

epa-srs :

94-59-7

dtp/nci :

11831

ifra :

ifra - ( Found under : Safrole, Isosafrole, Dihydrosafrole )

other :

references :

jecfa number :

1792

pubchem :

150241

NIST Chemistry WebBook :

1150547693

synonyms :
4-	allyl-1,2-methylene dioxybenzene
5-	allyl-1,3-benzodioxole
1-	allyl-3,4-methylene dioxybenzene
1,2-	methylene dioxy-4-allyl benzene
5-(2-	propenyl)-1,3-benzodioxole
	safrole
	shikomol
soluble in :
	alcohol
	water, 121 mg/L @ 25C
insoluble in :
	water
stability :
	non-discoloring in most media
(odor and/or flavor) blends with :
	cinnamaldehyde
	citronella oils
	eugenia jambolana leaf oil
(odor and/or flavor) used in :
	birch beer
	cinnamon
	gooseberry
	nutmeg
	rootbeer
	sarsaparilla
	sassafras
	witch hazel
	wormseed chenopodium
natural occurrence in :
data page	anise seed oil star china @ 0.14%
data page	ayou wood oil @ 0.50%
data page	betel leaf oil @ 6.45%
data page	cabocla flower oil brazil @ 1.00%
data page	champaca concrete @ trace%
data page	cinnamon oil CO2 extract @ 0.00-0.02%
data page	cubeb oil @ 0.08%
data page	ho leaf oil @ 0.88%
data page	mace oil CO2 extract @ 0.20%
data page	nutmeg extract co2 west indian @ 0.10%
data page	nutmeg oil hydrodistilled india @ 2.8%
data page	osmanthus absolute @ 0.02%
data page	petitgrain combava oil @ 0.24%
data page	phoebe oil brazil @ 0.70%
	sassafrass
data page	zanthoxylum ovalifolium l. leaf oil australia @ 1.20%

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