3-butyl phthalide 6066-49-5

3-butyl phthalide

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IUPAC name :

3-butyl-3H-2-benzofuran-1-one

InChI :

InChI=1/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3

InChIKey :

HJXMNVQARNZTEE-UHFFFAOYAC

SMILES :

CCCCC1C2=CC=CC=C2C(=O)O1

cas number :	6066-49-5
(EINECS) number :	228-000-8
fema number :	3334
coe number :	10084
jecfa number :	1169
fl. number :	10.025
molar refractivity :	54.14 ± 0.3 cm3
parachor :	436.2 ± 6.0 cm3
index of refraction :	1.525 ± 0.02
surface tension :	37.1 ± 3.0 dyne/cm
density :	1.076 ± 0.06 g/cm3
polarizability :	21.46 ± 0.5 10-24cm3
XlogP :	3.70
XlogP3 :	2.80
molecular weight :	190.2383600 (IUPAC)
formula :	C12 H14 O2
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Penta :

3-N-butylphthalide

organoleptics :

odor type :

herbal

odor strength :

high ,
recommend smelling in a 10.00 % solution or less

odor description :
at 10.00 % in dipropylene glycol.

herbal celery

properties :

appearence :

colorless clear oily liquid

assay :

97.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

1.65100 to 1.06950 @ 25.00 °C.

pounds per gallon - calc. :

13.738 to 8.899

refractive index :

1.51800 to 1.53200 @ 20.00 °C.

boiling point :

177.00 to 178.00 °C. @ 15.00 mm Hg

boiling point :

106.00 to 108.00 °C. @ 0.10 mm Hg

acid value :

1.00 max. KOH/g

vapor pressure :

0.00019 mm/Hg @ 25.00 °C.

flash point :

263.00 °F. TCC ( 128.33 °C. )

logP (o/w) :

2.80

safety :

Human experience :

2 % solution: no irritation or sensitization.

Oral Toxicity(LD50) :

Oral-Rat 2450.00 mg/kg
(Moreno, 1976ab)

Oral-Mouse 1850.00 mg/kg
(Pellmont, 1970)

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

0.49 (μg/capita/day)

Maximised Survey-derived Daily Intakes (MSDI-USA) :

0.40 (μg/capita/day)

Structure Class :

III

recommendation for 3-butyl phthalide usage levels up to :

2.0000 % in the fragrance concentrate.

recommendation for 3-butyl phthalide usage levels up to :

2.0000 ppm in the flavor.

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

ClinicalTrials.gov :

Daily Med :

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

3-butyl-3H-2-benzofuran-1-one

(EINECS) number :

228-000-8

chemidplus :

006066495

EPA Substance Registry Services :

6066-49-5

references :

3-butyl-3H-2-benzofuran-1-one

fl. number :

10.025

jecfa number :

1169

NIST Chemistry WebBook :

1185960984

pubchem :

197626

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

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

View

synonyms :
3-N-	butyl phthalide
3-	butyl-1(3H)-isobenzofuranone
3-	butyl-3H-2-benzofuran-1-one
soluble in :
	alcohol
	water, 199 mg/L @ 25C
insoluble in :
	water
(odor and/or flavor) blends with :
	amber dodecane
	angelica root oil
iso	butyl angelate
iso	butyl benzyl carbinol
3-	butylidene phthalide
dextro-	camphor
	caraway seed oil
	carrot seed oil
	carvacryl ethyl ether
	cedrela wood oil
	celery ketone
	celery leaf oil
	celery seed oil
	celery seed oil CO2 extract
	celery seed oleoresin
	celery undecene
	cyclopentyl mercaptan
	fenugreek absolute
	fenugreek oleoresin
	fenugreek resinoid
	hexahydrofarnesyl acetone
	jasmin pyranol
(Z)-	jasmone
iso	jasmone
	juniper berry oil
	lovage herb oil
	lovage oleoresin
	lovage root absolute
	lovage root oil
	parsley seed oleoresin
2-	pentadecanone
2-	propenyl-para-cymene
3-	propylidene phthalide
	seaweed absolute
	sorbyl acetate
	verbenone
	whiskey lactone
(odor and/or flavor) used in :
	celery
	herbal
	spice
	woody
natural occurrence in :
data page	carrot seed oil @ 0.27%
data page	celery leaf oil @ 6.20%
	celery oil
data page	celery seed oil CO2 extract india @ 5.49%
data page	celery seed oil egypt @ 0.38%
data page	celery seed oil india @ 2.68%
	lovage
data page	parsley leaf oil @ 0.78%

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