safrole 94-59-7

safrole

Suppliers organoleptics properties safety references cosmetics FEMA Index Home Page

Right Click Jmol Molecule For More Options. (Safari 1.2 (v125) Compatible). Jmol is a free download found Here.

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

cas number :	94-59-7
(EINECS) number :	202-345-4
eu annex :	605-020-00-9
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 (IUPAC)
formula :	C10 H10 O2
BioActivity Analysis :	7389738
pherobase floral:	view
NMR Predictor :	Predict

export tariff code :

2932.94.0000

fda reg :

Suppliers :

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
Luebke, William tgsc, (1982)

odor sample from :

Berje Inc.

substantivity :

44 Hour(s)

properties :

appearence :

colorless to pale yellow clear liquid

assay :

98.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.07000 to 1.10000 @ 25.00 °C.

pounds per gallon - calc. :

8.903 to 9.153

refractive index :

1.52700 to 1.53800 @ 20.00 °C.

melting point :

10.50 to 11.50 °C. @ 760.00 mm Hg

boiling point :

232.00 to 234.00 °C. @ 760.00 mm Hg

boiling point :

143.00 to 144.00 °C. @ 50.00 mm Hg

congealing point :

10.30 °C.

vapor pressure :

0.06200 mm/Hg @ 25.00 °C.

flash point :

208.00 °F. TCC ( 97.78 °C. )

logP (o/w) :

3.45

safety :

most important hazard(s) :

T - Toxic.

R 20/21/22 - Harmful by inhalation, in contact with skin and if swallowed.
R 45 - May cause cancer.
R 46 - May cause heritable genetic damage.
S 01/02 - Keep locked up and out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 23 - Do not breath vapour.
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 27 - Take off immediately all contaminated clothing.
S 28 - After contact with skin, wash immediately with plenty of water.
S 29 - Do not empty into drains.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
S 53 - Avoid exposure - obtain special instructions before use.

Oral Toxicity(LD50) :

Oral-Rat    1950.00  mg/kg
Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965.

Oral-Mouse    2350.00  mg/kg
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Oral-Rabbit    1000.00  mg/kg
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.

intravenous-Rabbit    200.00  mg/kg
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.

Dermal Toxicity(LD50) :

Skin-Rabbit  >5000.00  mg/kg
Food and Cosmetics Toxicology. Vol. 12, Pg. 983, 1974.

Subcutaneous-Mouse  1020.00  mg/kg
Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952.

Subcutaneous-Rabbit  1000.00  mg/kg
Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 35, Pg. 342, 1895.

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Category :

natural substances and extractives

recommendation for safrole fragrance usage levels up to :

PROHIBITED : Should not be used as a fragrance ingredient.

safety references :

EPI System :

view

NLM Hazardous Substances Data Bank :

IFRA :

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

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Carcinogenic Potency Database :

EPA GENetic TOXicology :

Env. Mutagen Info. Center :

NLM Developmental and Reproductive Toxicity :

National Toxicology Program :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

UN 3082

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

(EINECS) number :

202-345-4

RTECS :

CY2800000 for cas# 94-59-7

chemidplus :

000094597

EPA/NOAA CAMEO :

hazardous materials

EPA Substance Registry Services :

94-59-7

dtp/nci :

11831

references :

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

jecfa number :

1792

NIST Chemistry WebBook :

pubchem :

Cosmetics :

Cosmetic uses :

not used anymore

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

FDA Everything Added to Food in the United States (EAFUS)

View

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

information only - not sold by The Good Scents Company.

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