3-propylidene phthalide
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IUPAC name :3-propylidene-2-benzofuran-1-one
InChI :InChI=1/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3
InChIKey :NGSZDVVHIGAMOJ-UHFFFAOYAK
SMILES :CCC=C1C2=CC=CC=C2C(=O)O1
cas number :17369-59-4
(EINECS) number :241-402-8
fema number :2952
coe number :494
jecfa number :1168
fl. number :10.005
molar refractivity :51.06 ± 0.3 cm3
parachor :382.0 ± 6.0 cm3
index of refraction :1.651 ± 0.02
surface tension :55.8 ± 3.0 dyne/cm
density :1.246 ± 0.06 g/cm3
polarizability :20.24 ± 0.5 10-24cm3
XlogP : 3.10
molecular weight : 174.1959000 (IUPAC)
formula :C11 H10 O2
BioActivity Analysis :17389259
NMR Predictor :Predict
 
 
IUPAC name :(3E)-3-propylidene-2-benzofuran-1-one
InChI :InChI=1/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5+
InChIKey :NGSZDVVHIGAMOJ-BJMVGYQFBT
SMILES :CC\C=C\1/C2=CC=CC=C2C(=O)O1
cas number :17369-59-4  (E)
molar refractivity :51.06 ± 0.3 cm3
parachor :382.0 ± 6.0 cm3
index of refraction :1.651 ± 0.02
surface tension :55.8 ± 3.0 dyne/cm
density :1.246 ± 0.06 g/cm3
polarizability :20.24 ± 0.5 10-24cm3
XlogP : 3.10
molecular weight : 174.1959000 (IUPAC)
formula :C11 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(3Z)-3-propylidene-2-benzofuran-1-one
InChI :InChI=1/C11H10O2/c1-2-5-10-8-6-3-4-7-9(8)11(12)13-10/h3-7H,2H2,1H3/b10-5-
InChIKey :NGSZDVVHIGAMOJ-YHYXMXQVBJ
SMILES :CC\C=C/1\C2=CC=CC=C2C(=O)O1
cas number :17369-59-4  (Z)
molar refractivity :51.06 ± 0.3 cm3
parachor :382.0 ± 6.0 cm3
index of refraction :1.651 ± 0.02
surface tension :55.8 ± 3.0 dyne/cm
density :1.246 ± 0.06 g/cm3
polarizability :20.24 ± 0.5 10-24cm3
XlogP : 3.10
molecular weight : 174.1959000 (IUPAC)
formula :C11 H10 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Citrus and Allied Essences :3-propylidene phthalide
Odor:  powerful, very warm, spicy-herbaceous
Frutarom :3-PROPYLIDENEPHTHALIDE
≥97.00% (sum of isomers), NI, Kosher
Odor:  Celery, Herbaceous, Spicy, Warm
Penta :propylidene phthalide
Sigma-Aldrich-SAFC :3-Propylidene phthalide
≥96%, Kosher
Odor:  woody; floral; sweet; herbaceous; spicy
Vigon :Propylidene Phthalide
organoleptics :
odor type :herbal
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :
at 1.00 % in dipropylene glycol.  		celery maple fenugreek
substantivity :284  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.12400 to 1.13200 @ 25.00 °C.
pounds per gallon - calc. : 9.353 to 9.419
specific gravity :1.12500 to 1.13300 @ 20.00 °C.
pounds per gallon - calc. : 9.372 to 9.439
refractive index :1.58300 to 1.58900 @ 20.00 °C.
melting point : 5.00 °C. @ 760.00 mm Hg
boiling point : 169.00 to 170.00 °C. @ 12.00 mm Hg
boiling point : 273.00 °C. @ 760.00 mm Hg
vapor density :6.0 ( Air = 1 )
flash point : 235.00  °F.  TCC  ( 112.78 °C. )
logP (o/w) : 3.19
safety :
most important hazard(s) :Xn - Harmful.
  R 22 - Harmful if swallowed.
R 37/38 - Irritating to respiratory system and skin.
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 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
Human experience : 0.5 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rat    1650.00  mg/kg
(Moreno, 1975r)

Dermal Toxicity(LD50) :
  Skin-Rabbit  >2500.00  mg/kg

Inhalation Toxicity(LC50) :
  Not determined
 
safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :17.00 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :52.00 (μg/capita/day)
Structure Class :III
 
IFRA critical Effect :Sensitization
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" :
  0.1000 % Restriction.
recommendation for 3-propylidene phthalide usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for 3-propylidene phthalide usage levels up to :
  25.0000 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
IFRA :IFRA - ( Found under : Propylidene phthalide )
Chemical Carcinogenesis Research Information System :Search
Env. Mutagen Info. Center :Search
National Toxicology Program :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
SCCNFP :opinion
 
WGK Germany :3
 
 
 
 3-propylidene-2-benzofuran-1-one
(EINECS) number :241-402-8
RTECS :NP7235000 for 17369-59-4
chemidplus :017369594
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :17369-59-4
 (3E)-3-propylidene-2-benzofuran-1-one
 (3Z)-3-propylidene-2-benzofuran-1-one
references :
 3-propylidene-2-benzofuran-1-one
fl. number :10.005
jecfa number :1168
pubchem :34670942
 (3E)-3-propylidene-2-benzofuran-1-one
pubchem :48422504
 (3Z)-3-propylidene-2-benzofuran-1-one
NIST Chemistry WebBook :3398813612
pubchem :170956
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 celeriax
isopropylidene phthalide
3-propylidene-1(3H)-isobenzofuranone
3-propylidene-2-benzofuran-1-one
soluble in :
 alcohol
 water, very slightly
insoluble in :
 water
(odor and/or flavor) blends with :
 amber dodecane
 angelica root oil
isobutyl angelate
isobutyl benzyl carbinol
3-butyl phthalide
3-butylidene phthalide
 caramel pentadione
 celery ketone
 celery leaf oil
 celery seed oil
 celery seed oil CO2 extract
 celery seed oleoresin
 celery undecene
 cyclopentyl mercaptan
 fenugreek absolute
 hexahydrofarnesyl acetone
(Z)-jasmone
isojasmone
 lovage herb oil
 lovage oleoresin
 lovage root absolute
 lovage root oil
 methyl octanoate
2-pentadecanone
 verbenone
 whiskey lactone
(odor and/or flavor) used in :
 celery
 fenugreek
 herbal
 lovage
 maple
 sugar brown sugar
natural occurrence in :
celery
lovage root



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