3-butylidene phthalide
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IUPAC name :(3E)-3-butylidene-2-benzofuran-1-one
InChI :InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8+
InChIKey :WMBOCUXXNSOQHM-DHZHZOJOBB
SMILES :CCC/C=C/1\C2=CC=CC=C2C(=O)O1
cas number :551-08-6
(EINECS) number :208-991-3
fema number :3333
coe number :10083
jecfa number :1170
fl. number :10.024
molar refractivity :55.69 ± 0.3 cm3
parachor :422.1 ± 6.0 cm3
index of refraction :1.631 ± 0.02
surface tension :53.2 ± 3.0 dyne/cm
density :1.204 ± 0.06 g/cm3
polarizability :22.08 ± 0.5 10-24cm3
XlogP : 3.70
XlogP3-AA : 3.20
molecular weight : 188.2224800 (IUPAC)
formula :C12 H12 O2
NMR Predictor :Predict
 
 
export tariff code :2932.29.6000
fda reg :unspecified
Suppliers :
Berje :Butylidene Phthalate
Nanjing :n-butylidenephthalide
orders in chinese.
Penta :3-butylidene phthalide
SAFC Global® :3-Butylidenephthalide
≥96%, Mixture of cis and trans isomers, Kosher
organoleptics :
odor type :herbal
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		herbal lovage celery
Luebke, William tgsc, (1991)
odor sample from :Frutarom Ltd
odor description:
CeIery, green, vegetable, Iovage-like with a herbal note
Mosciano, Gerard P&F 17, No. 4, 33, (1992)
taste description:
at 15.00 ppm.  		Celery, green, vegetable-like with a herbal nuance
Mosciano, Gerard P&F 17, No. 4, 33, (1992)
substantivity :376  Hour(s)
properties :
appearence :yellow clear oily liquid
assay : 99.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :1.11020 to 1.11000 @ 20.00 °C.
pounds per gallon - calc. : 9.249 to 9.247
specific gravity :1.09800 to 1.10300 @ 25.00 °C.
pounds per gallon - calc. : 9.136 to 9.178
refractive index :1.57200 to 1.57800 @ 20.00 °C.
boiling point : 319.00 to 321.00 °C. @ 760.00 mm Hg
boiling point : 139.00 to 142.00 °C. @ 5.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 3.72
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
S 24/25 - Avoid contact with skin and eyes.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Human experience : 2 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    1850.00  mg/kg
(Moreno, 1980n)

Oral-Rat    2200.00  mg/kg
(Posternak, 1965)

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 21, Pg. 659, 1983.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :8.60 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :7.00 (μg/capita/day)
Structure Class :III
 
recommendation for 3-butylidene phthalide fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for 3-butylidene phthalide flavor usage levels up to :
  15.0000 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
Cancer Citations :Search
Toxicology Citations :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
(3E)-3-butylidene-2-benzofuran-1-one
(EINECS) number :208-991-3
RTECS :TI3692500 for cas# 551-08-6
chemidplus :000551086
EPA Substance Registry Services :551-08-6
references :
 
(3E)-3-butylidene-2-benzofuran-1-one
fl. number :10.024
jecfa number :1170
NIST Chemistry WebBook :2448847963
pubchem :203665
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
3-butylidene-1(3H)-isobenzofuranone
(3E)-3-butylidene-2-benzofuran-1-one
 ligusticum lactone
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
 amber dodecaneFR
 angelica root oilFL/FR
isobutyl angelateFL/FR
isobutyl benzyl carbinolFL/FR
3-butyl phthalideFL/FR
dextro-camphorFL/FR
 celery ketoneFL/FR
 celery leaf oilFL/FR
 celery seed oilFL/FR
 celery seed oil CO2 extractFL/FR
 celery seed oleoresinFL
 celery undeceneFR
 cyclopentyl mercaptanFL
 dihydroxyacetophenoneFL
2-ethyl-4,5-dimethyl oxazoleFL
 fenugreek absoluteFL/FR
 fenugreek oleoresinFL
 fenugreek resinoidFL/FR
 grapefruit menthaneFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
 hexahydrofarnesyl acetoneFL/FR
(E)-4-hexen-1-alFL
4-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
(Z)-jasmoneFL/FR
isojasmoneFL/FR
 lovage herb oilFL
 lovage oleoresinFL
 lovage root absoluteFL
 lovage root oilFL/FR
 methyl benzyl disulfideFL
 methyl octanoateFL/FR
2-methyl thiazoleFL
4-(methyl thio) butanolFL
3-(methyl thio) hexanolFL
3-(5-methyl-2-furyl) butanalFL
(Z)-6-nonen-1-olFL/FR
2,4-octadien-1-alFL
2-octen-1-olFL/FR
2-pentadecanoneFL/FR
1-penten-3-olFL/FR
2-propyl pyrazineFL
isopropyl tiglateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 propylene glycol acetone ketalFL
3-propylidene phthalideFL/FR
3-tetrahydrothiophenoneFL
 tropical thiazoleFL/FR
 verbenoneFL/FR
 whiskey lactoneFL/FR
potential uses :
 celery
 lovage
 molasses
 spice
 tomato
 vegetable
natural occurrence in :    note
 celery leaf S
data pagecelery leaf oil @ 0.90% S
 celery root S
 lovage  

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