3-butyl phthalide
3-N-butylphthalide
 
Notes:
isolated from phenolic part of ligusticum wallichii franch. Potential nutriceutical
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3-butyl-3H-2-benzofuran-1-one (Click)
CAS Number: 6066-49-5Picture of molecule
Other: 93133-67-6
ECHA EINECS - REACH Pre-Reg: 228-000-8
FDA UNII: 822Q956KGM
Nikkaji Web: J15.116E
MDL: MFCD01704513
CoE Number: 10084
XlogP3: 2.80 (est)
Molecular Weight: 190.24198000
Formula: C12 H14 O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Racemate.
Category: flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
Google Books: Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist: Search
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
JECFA Food Flavoring: 1169  3-N-butylphthalide
Flavis Number: 10.025 (Old)
DG SANTE Food Flavourings: 10.025  3-butylphthalide
FEMA Number: 3334  3-N-butylphthalide
FDA Mainterm: 3-N-BUTYLPHTHALIDE
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Physical Properties:
Appearance: colorless clear oily liquid (est)
Assay: 97.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 1.65100 to 1.06950 @  25.00 °C.
Pounds per Gallon - (est).: 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: 0.001000 mm/Hg @ 25.00 °C. (est)
Flash Point: 263.00 °F. TCC ( 128.33 °C. )
logP (o/w): 2.800
Soluble in:
 alcohol
 water, 199.1 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: herbal
Odor Strength: high ,
recommend smelling in a 10.00 % solution or less
 herbal  phenolic  celery  
Odor Description:
at 10.00 % in dipropylene glycol. 
herbal phenolic celery
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
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Suppliers:
Axsyn
For experimental / research use only.
3-Butylphthalide
BOC Sciences
For experimental / research use only.
3-Butylphthalide
Parchem
3-butyl phthalide
Santa Cruz Biotechnology
For experimental / research use only.
3-Butylphthalide ≥98%
Soda Aromatic
3-Butyl Phthalide
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Safety Information:
Preferred SDS: View
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Human Experience:
2 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50  2450 mg/kg
(Moreno, 1976ab)

oral-mouse LD50  1850 mg/kg
(Pellmont, 1970)

oral-rat LD50  2450 mg/kg
Food and Cosmetics Toxicology. Vol. 17, Pg. 251, 1979.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3-butyl phthalide usage levels up to:
  2.0000 % in the fragrance concentrate.
 
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
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 6
Click here to view publication 6
 average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): --
beverages(alcoholic): -0.50000
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -2.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: -2.00000
granulated sugar: --
gravies: -1.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: -2.00000
meat products: -1.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -1.00000
sugar substitutes: --
sweet sauces: --
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Safety References:
Flavor & Extract Manufacturers Association (FEMA) reference(s):
The FEMA GRAS assessment of lactones used as flavor ingredients.View pdf
European Food Safety Athority(efsa): Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
European Food Safety Authority (EFSA) reference(s):
Flavouring Group Evaluation 27 (FGE.27): One aromatic lactone from chemical group 11[1] - Scientific Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf
Flavouring Group Evaluation 80 (FGE.80) - Consideration of alicyclic, alicyclic-fused and aromatic-fused ring lactones evaluated by JECFA (61st meeting) structurally related to a aromatic lactone evaluated by EFSA in FGE.27 (2008)
View page or View pdf
Flavouring Group Evaluation 80, Revision 1 (FGE.80Rev1): Consideration of alicyclic, alicyclic-fused and aromatic-fused ring lactones evaluated by JECFA (61st meeting) structurally related to a aromatic lactone evaluated by EFSA in FGE.27 (2008)
View page or View pdf
EPI System: View
ClinicalTrials.gov: search
Chemical Carcinogenesis Research Information System: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 6066-49-5
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 61361
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 3-butyl-3H-2-benzofuran-1-one
Chemidplus: 0006066495
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References:
Leffingwell: chirality
 3-butyl-3H-2-benzofuran-1-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 6066-49-5
Pubchem (cid): 61361
Pubchem (sid): 135018318
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (pdf)
Videos: The Periodic Table of Videos
tgsc: Atomic Weights use for this web site
(IUPAC): Periodic Table of the Elements
FDA Everything Added to Food in the United States (EAFUS): View
CHEMBL: View
KEGG (GenomeNet): C17854
HMDB (The Human Metabolome Database): HMDB32064
FooDB: FDB011862
Typical G.C.
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
Wikipedia: View
RSC Learn Chemistry: View
EFSA Update of results on the monitoring of furan levels in food: Read Report
EFSA Previous report: Results on the monitoring of furan levels in food: Read Report
EFSA Report of the CONTAM Panel on provisional findings on furan in food: Read Report
Read: Under the conditions of intended use - New developments in the FEMA GRAS program and the safety assessment of flavor ingredients
Read: A GRAS assessment program for flavor ingredients
Read: Sensory testing for flavorings with modifying properties. Food Technology
Read: Criteria for the safety evaluation of flavoring substances
Read: A procedure for the safety evaluation of natural flavor complexes used as ingredients in food: essential oils
Read: FEMA Expert Panel: 30 Years of safety evaluation for the flavor industry
Read: Consumption ratio and food predominance of flavoring materials
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Potential Blenders and core components note
 
For Odor
amber
amber
 angelica root oilFL/FR
animal
1-oxaspiro-4,7-dodecaneFR
anise
star anise seed oil chinaFL/FR
camphoreous
dextro-camphorFL/FR
 verbenoneFL/FR
caramellic
 fenugreek absoluteFL/FR
 fenugreek oleoresinFL/FR
citrus
 neroli ketoneFR
creamy
 veratraldehydeFL/FR
floral
 hexahydrofarnesyl acetoneFL/FR
 jasmin pyranolFR
isojasmoneFL/FR
(Z)-jasmoneFL/FR
2-pentadecanoneFL/FR
green
isobutyl benzyl carbinolFL/FR
2-propenyl-para-cymeneFR
 seaweed absolute (fucus vesiculosus et serratus)FL/FR
herbal
 ajowan seed oilFL/FR
 apium graveolens seed oil indiaFL/FR
3-butylidene phthalideFL/FR
 carum carvi fruit oilFL/FR
 celery ketoneFL/FR
 celery leaf oilFL/FR
 celery seed oil CO2 extractFL/FR
 celery undeceneFR
 daucus carota fruit oilFL/FR
 levisticum officinale herb oilFL/FR
 levisticum officinale root absoluteFL/FR
3-propylidene phthalideFL/FR
 safranalFL/FR
 thyme oil (thymus zygis gracillis) spainFL/FR
red thyme oil indiaFL/FR
red thyme oil spainFL/FR
 thymolFL/FR
roasted
 fenugreek resinoidFL/FR
spicy
isobutyl angelateFL/FR
 carvacryl ethyl etherFL/FR
 clove leaf oilFL/FR
 levisticum officinale root oilFL/FR
terpenic
 juniperus communis fruit oilFL/FR
tonka
 whiskey lactoneFL/FR
woody
 amber dodecaneFR
 cedrela wood oilFR
 
For Flavor
 
No flavor group found for these
 carvacryl ethyl etherFL/FR
 celery ketoneFL/FR
 hexahydrofarnesyl acetoneFL/FR
 seaweed absolute (fucus vesiculosus et serratus)FL/FR
 verbenoneFL/FR
alliaceous
 cyclopentyl mercaptanFL
amber
isobutyl benzyl carbinolFL/FR
anise
star anise seed oil chinaFL/FR
brown
 fenugreek oleoresinFL/FR
caramellic
 fenugreek absoluteFL/FR
 fenugreek resinoidFL/FR
celery
3-butylidene phthalideFL/FR
creamy
 veratraldehydeFL/FR
fatty
2-pentadecanoneFL/FR
green
 angelica root oilFL/FR
isobutyl angelateFL/FR
isojasmoneFL/FR
3-propylidene phthalideFL/FR
 sorbyl acetateFL
herbal
 ajowan seed oilFL/FR
 apium graveolens seed oil indiaFL/FR
 carum carvi fruit oilFL/FR
 celery leaf oilFL/FR
 celery seed oil CO2 extractFL/FR
 celery seed oleoresinFL
 daucus carota fruit oilFL/FR
curled parsley seed oleoresinFL
 thyme oil (thymus zygis gracillis) spainFL/FR
red thyme oil indiaFL/FR
red thyme oil spainFL/FR
medicinal
dextro-camphorFL/FR
phenolic
 thymolFL/FR
spicy
 clove leaf oilFL/FR
 levisticum officinale herb oilFL/FR
 levisticum officinale oleoresinFL
 levisticum officinale root absoluteFL/FR
 levisticum officinale root oilFL/FR
terpenic
 juniperus communis fruit oilFL/FR
woody
(Z)-jasmoneFL/FR
 safranalFL/FR
 whiskey lactoneFL/FR
 
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Potential Uses:
 celeryFL/FR
 herbalFR
 spiceFR
 woodyFR
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Occurrence (nature, food, other): note
 carrot seed oil @ 0.27%
Data  GC  Search Trop  Picture
 celery leaf oil
Search Trop  Picture
 celery leaf oil @ 6.20%
Data  GC  Search Trop  Picture
 celery oil
Search Trop  Picture
 celery root
Search Trop  Picture
 celery seed
Search Trop  Picture
 celery seed oil
Search Trop  Picture
 celery seed oil CO2 extract india @ 5.49%
Data  GC  Search Trop  Picture
 celery seed oil egypt @ 0.38%
Data  GC  Search Trop  Picture
 celery seed oil india @ 2.68%
Data  GC  Search Trop  Picture
 dill root
Search Trop  Picture
 lovage root
Search Trop  Picture
 parsley leaf oil @ 0.78%
Data  GC  Search Trop  Picture
 parsley seed
Search Trop  Picture
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Synonyms:
3-N-butyl phthalide
3-butyl-1(3H)-isobenzofuranone
3-butyl-2-benzofuran-1(3H)-one
3-butyl-3H-2-benzofuran-1-one
3-butyl-phthalide
3-butylisobenzofuran-1(3H)-one
3-butylphthalide
3-N-butylphthalide
 phthalide, 3-butyl-
Synonyms   Articles   Notes   Search   Top
Articles:
PubMed: Bioactivation of 3-n-butylphthalide via sulfation of its major metabolite 3-hydroxy-NBP: mediated mainly by sulfotransferase 1A1.
PubMed: Variability of the root essential oils of Seseli rigidum Waldst. & Kit. (Apiaceae) from different populations in Serbia.
PubMed: [Study on the constituents of essential oil of Shunaoxin dropping pills by GC-MS].
PubMed: Antimycobacterials from lovage root (Ligusticum officinale Koch).
PubMed: [Research on chemical constituents of xuefu zhuyu decoction].
PubMed: Identification of the absorbed components and metabolites in rat plasma after oral administration of Rhizoma Chuanxiong decoction by HPLC-ESI-MS/MS.
PubMed: [Studies on the chemical constituents of Ligusticum sinense].
PubMed: Asymmetric synthesis and sensory evaluation of sedanenolide.
PubMed: Identification and comparative quantification of bio-active phthalides in essential oils from si-wu-tang, fo-shou-san, radix angelica and rhizoma chuanxiong.
PubMed: Synthesis of chiral 3-substituted phthalides by a sequential organocatalytic enantioselective aldol-lactonization reaction. Three-step synthesis of (S)-(-)-3-butylphthalide.
PubMed: Identification and determination of the major constituents in Traditional Chinese Medicinal formula Danggui-Shaoyao-San by HPLC-DAD-ESI-MS/MS.
PubMed: Identification and comparison of metabolites after oral administration of essential oil of Ligusticum chuanxiong or its major constituent ligustilide in rats.
PubMed: GC-MS fingerprints for discrimination of Ligusticum chuanxiong from Angelica.
PubMed: [Studies on chemical constituents of rhizomes of Ligusticum chuanxiong].
PubMed: Characterization of interaction property of multicomponents in Chinese Herb with protein by microdialysis combined with HPLC.
PubMed: Live cell extraction and HPLC-MS analysis for predicting bioactive components of traditional Chinese medicines.
PubMed: Synthesis of enantiopure phthalides including 3-butylphthalide, a fragrance component of celery oil, and determination of their absolute configurations.
PubMed: Recent pharmacological studies on natural products in China.
PubMed: Simultaneous analysis of seventeen chemical ingredients of Ligusticum chuanxiong by on-line high performance liquid chromatography-diode array detector-mass spectrometry.
PubMed: [Studies on chemical constituents of the rhizomae of Ligusticum chuanxiong].
PubMed: Separation and identification of the phthalic anhydride derivatives of Liqusticum Chuanxiong Hort by GC-MS, TLC, HPLC-DAD, and HPLC-MS.
PubMed: [Effect of dl-3-butylphthalide on the striatum extracellular amino acid and dopamine contents in the rat during cerebral ischemia].
PubMed: Studies on the constituents of umbelliferae plants. XII. Biogenesis of 3-butylphthalide.
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