3-butylidene phthalide
3-butylidenephthalide
 
Notes:
Flavouring ingredient
  • Berjé
    • Berje Inc.
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      Where the world comes to its senses - Berjé is a global distributor of Essential Oils and Aromatic Chemicals.
      Berjé is a family-owned business that has been in operation for six decades. The company's origins and strength lie in a profound understanding of the supply and the quality of the diverse raw materials consumed by the flavor and fragrance industries. This base was expanded upon more than two decades ago to include fragrance production. The company's unparalleled raw material expertise is focused on the supply of essential oils and aromatic chemicals. This is supported by our long-standing relationships with a worldwide fabric of producers ensuring the greatest prospects for uninterrupted supply in markets that are often volatile and unpredictable.
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      Flavor Ingredients
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      Product(s):
      Butylidene Phthalate
       
  • CTC Organics
    • CTC Organics
      For More Than 40 Year
      Your source for rare aroma chemicals for the flavor and fragrance industy.
      “The world is run by middle men.” The number of times I have heard Dr. Liu utter those words are innumerable. He loved reciting and recording famous quotes and had many of his own. Among his many talents, Dr. Liu had a unique genius in the area of chemistry. He had an uncanny understanding of the pulse of the chemical industry and was a superb salesman.
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      Product(s):
      W2256 3-butylidenephthalide
       
  • Frutarom
    • Frutarom Ltd
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      Your preferred partner for flavour and fragrance success.
      At Frutarom, we take pride in our expertise and knowledge of Flavour & Fragrance Ingredients and our thorough understanding of the needs of Flavourists, Perfumers and Food Technologists. Working closely with our customers we have a strong track record of providing unique solutions to fulfil requirements.
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      Product(s):
      B0950-0 3-BUTYLIDENE PHTHALIDE
       
  • Penta International
    • Penta International Corporation
      Chemistry innovation
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      For over 30 years, Penta Manufacturing Company has played a growing role in worldwide chemistry innovations and applications. As an industry leader, Penta continues to pioneer chemistry-based solutions for practically every area of commerce. Our products and expertise have helped fuel technical advances in dozens of commercial applications including flavoring, coloring, fragrances and chemical processes.
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      Product(s):
      02-62600 3-BUTYLIDENE PHTHALIDE, Kosher
       
  • Sigma-Aldrich
    • Sigma-Aldrich
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      Sigma-Aldrich is a leading Life Science and High Technology company dedicated to providing high-quality, safe and certified flavor ingredients with transparent and easily accessible documentation to customers around the globe. Sigma-Aldrich also provides a suite of analytical tools that allow food analysts to simplify sample preparation, cleanup and analysis steps, while increasing sensitivity to trace ingredients and harmful substances to meet regulations and quality standards.
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      Certified Food Grade Products
      Product(s):
      W333301 3-Butylidenephthalide, mixture of cis and trans isomers, ≥96%, FG
      SDS
       
  • Treatt
    • Treatt PLC
      Innovative ingredient solutions
      World-leading innovative ingredient solutions provider for the flavour, fragrance and FMCG industries.
      We offer innovative and trend-setting product concepts for our customers, collaborating with them to create true value for their products.
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      News
      Product(s):
      3-Butylidene Phthalide
       
Synonyms   Articles   Notes   Search
    Flavor Demo Formulas
3-butylidene-2-benzofuran-1-one (Click)
CAS Number: 551-08-6Picture of molecule
ECHA EINECS - REACH Pre-Reg: 208-991-3
FDA UNII: S9178G4B3F
MDL: MFCD00047319
CoE Number: 10083
XlogP3-AA: 3.20 (est)
Molecular Weight: 188.22604000
Formula: C12 H12 O2
NMR Predictor: Predict (works with chrome or firefox)
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: 1170  3-butylidenephthalide
Flavis Number: 10.024 (Old)
DG SANTE Food Flavourings: 10.024  3-butylidenephthalide
FEMA Number: 3333  3-butylidenephthalide
FDA Mainterm: 3-BUTYLIDENEPHTHALIDE
Synonyms   Articles   Notes   Search   Top
Physical Properties:
Appearance: yellow clear oily liquid (est)
Assay: 99.00 to 100.00 % sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity: 1.10300 @  25.00 °C.
Specific Gravity: 1.09800 to 1.10300 @  25.00 °C.
Pounds per Gallon - est.: 9.136 to 9.178
Boiling Point: 319.00 to  321.00 °C. @ 760.00 mm Hg
Boiling Point: 139.00 to  142.00 °C. @ 5.00 mm Hg
Vapor Pressure: 0.001000 mm/Hg @ 25.00 °C. (est)
Flash Point: > 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w): 3.388 (est)
Soluble in:
 alcohol
 water, slightly
 water, 353.5 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: herbal
Odor Strength: medium ,
recommend smelling in a 10.00 % solution or less
 herbal  lovage  celery  
Odor Description:
at 10.00 % in dipropylene glycol. 
herbal lovage celery
Luebke, William tgsc, (1991)
 celery  green  vegetable  lovage  herbal  
Odor Description:
Celery, green, vegetable, lovage-like with a herbal note
Mosciano, Gerard P&F 17, No. 4, 33, (1992)
 celery  green  vegetable  herbal  
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)
  
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Cosmetic Information:
CosIng: cosmetic data
Cosmetic Uses: perfuming agents
Synonyms   Articles   Notes   Search   Top
Suppliers:
Berjé
Butylidene Phthalate
Happening at Berje
CTC Organics
3-butylidenephthalide
Frutarom
3-BUTYLIDENE PHTHALIDE
Penta International
3-BUTYLIDENE PHTHALIDE, Kosher
Santa Cruz Biotechnology
For experimental / research use only.
n-Butylidenephthalide, (E)+(Z) ≥95%
Sigma-Aldrich
3-Butylidenephthalide, mixture of cis and trans isomers, ≥96%, FG
Certified Food Grade Products
Treatt
3-Butylidene Phthalide
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Safety Information:
Preferred SDS: View
European information :
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.
 
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  1850 mg/kg
(Moreno, 1980n)

oral-rat LD50  2200 mg/kg
(Posternak, 1965)

oral-rat LD50  1850 mg/kg
Food and Chemical Toxicology. Vol. 21, Pg. 659, 1983.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 21, Pg. 659, 1983.

Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: flavor and fragrance agents
Recommendation for 3-butylidene phthalide usage levels up to:
  2.0000 % in the fragrance concentrate.
 
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
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: -8.00000
beverages(nonalcoholic): --
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: -5.00000
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: --
fruit ices: --
gelatins / puddings: --
granulated sugar: --
gravies: -5.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -5.00000
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: -5.00000
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
Scientific Opinion on the safety and efficacy of alicyclic and aromatic lactones (chemical group 11) when used as flavourings for all animal species
View page or View pdf
EPI System: View
Cancer Citations: Search
Toxicology Citations: Search
EPA Substance Registry Services (TSCA): 551-08-6
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 62368
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 3-butylidene-2-benzofuran-1-one
Chemidplus: 0000551086
RTECS: TI3692500 for cas# 551-08-6
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References:
 3-butylidene-2-benzofuran-1-one
NIST Chemistry WebBook: Search Inchi
Canada Domestic Sub. List: 551-08-6
Pubchem (cid): 62368
Pubchem (sid): 135020319
Pherobase: View
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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
KEGG (GenomeNet): C16924
HMDB (The Human Metabolome Database): HMDB32061
FooDB: FDB008768
Export Tariff Code: 2932.29.6000
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: 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
Synonyms   Articles   Notes   Search   Top
Potential Blenders and core components note
 
For Odor
amber
amber
 angelica root oilFL/FR
camphoreous
dextro-camphorFL/FR
 verbenoneFL/FR
caramellic
 fenugreek absoluteFL/FR
 fenugreek oleoresinFL/FR
floral
 hexahydrofarnesyl acetoneFL/FR
(Z)-jasmoneFL/FR
isojasmoneFL/FR
2-pentadecanoneFL/FR
fruity
 tropical thiazoleFL/FR
green
isobutyl benzyl carbinolFL/FR
(Z)-4-heptenalFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
4-hexenolFL/FR
2-octen-1-olFL/FR
1-penten-3-olFL/FR
herbal
 apium graveolens seed oil indiaFL/FR
3-butyl phthalideFL/FR
 celery ketoneFL/FR
 celery leaf oilFL/FR
 celery seed oil CO2 extractFL/FR
 celery undeceneFR
 levisticum officinale herb oilFL/FR
 levisticum officinale root absoluteFL/FR
3-propylidene phthalideFL/FR
melon
(Z)-6-nonen-1-olFL/FR
minty
isopropyl tiglateFL/FR
roasted
 fenugreek resinoidFL/FR
spicy
isobutyl angelateFL/FR
 levisticum officinale root oilFL/FR
sulfurous
 grapefruit menthaneFL/FR
3-(methyl thio) hexanolFL/FR
tonka
 whiskey lactoneFL/FR
waxy
 methyl octanoateFL/FR
woody
 amber dodecaneFR
 
For Flavor
 
No flavor group found for these
3-butyl phthalideFL/FR
 celery ketoneFL/FR
2-ethyl-4,5-dimethyl oxazoleFL
 hexahydrofarnesyl acetoneFL/FR
(Z)-3-hexen-1-yl (E)-crotonateFL/FR
(E)-4-hexenalFL
2-methyl thiazoleFL
4-(methyl thio) butanolFL
2-isopropyl-3-(methyl thio) pyrazineFL
 verbenoneFL/FR
alliaceous
 cyclopentyl mercaptanFL
3-tetrahydrothiophenoneFL
 tropical thiazoleFL/FR
amber
isobutyl benzyl carbinolFL/FR
brown
 fenugreek oleoresinFL/FR
caramellic
 fenugreek absoluteFL/FR
 fenugreek resinoidFL/FR
fatty
2-octen-1-olFL/FR
2-pentadecanoneFL/FR
green
 angelica root oilFL/FR
isobutyl angelateFL/FR
 dihydroxyacetophenone (mixed isomers)FL
(Z)-4-heptenalFL/FR
(E)-2-heptenalFL
isojasmoneFL/FR
 methyl octanoateFL/FR
3-(5-methyl-2-furyl) butanalFL
2,4-octadienalFL
1-penten-3-olFL/FR
2-propyl pyrazineFL
isopropyl tiglateFL/FR
 propylene glycol acetone ketalFL
3-propylidene phthalideFL/FR
herbal
 apium graveolens seed oil indiaFL/FR
 celery leaf oilFL/FR
 celery seed oil CO2 extractFL/FR
 celery seed oleoresinFL
medicinal
dextro-camphorFL/FR
metallic
4-hexenolFL/FR
3-(methyl thio) hexanolFL/FR
spicy
 levisticum officinale herb oilFL/FR
 levisticum officinale oleoresinFL
 levisticum officinale root absoluteFL/FR
 levisticum officinale root oilFL/FR
sulfurous
 grapefruit menthaneFL/FR
 methyl benzyl disulfideFL
waxy
(Z)-6-nonen-1-olFL/FR
woody
(Z)-jasmoneFL/FR
 whiskey lactoneFL/FR
 
Synonyms   Articles   Notes   Search   Top
Potential Uses:
 celeryFL/FR
 lovageFL/FR
 molassesFL
 spiceFR
 tomatoFL
 vegetable 
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Occurrence (nature, food, other): note
 celery leaf
Search Trop  Picture
 celery leaf oil
Search Trop  Picture
 celery leaf oil @ 0.90%
Data  GC  Search Trop  Picture
 celery root
Search Trop  Picture
 celery seed oil
Search Trop  Picture
 celery stem oil
Search Trop  Picture
 lovage leaf
Search Trop  Picture
 lovage root
Search Trop  Picture
Synonyms   Articles   Notes   Search   Top
Synonyms:
1(3H)-isobenzofuranone, 3-butylidene-
3-butylidene-1(3H)-isobenzofuranone
3-butylidene-2-benzofuran-1-one
3-butylidene-2-benzofuran-1(3H)-one
3-N-butylidene-phthalide
3-butylidenephthalide
N-butylidenephthalide
 ligusticum lactone
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Articles:
PubMed: Antinociceptive activity of Ligusticum porteri preparations and compounds.
PubMed: [Study on the constituents of essential oil of Shunaoxin dropping pills by GC-MS].
PubMed: Targeted and untargeted phytochemistry of Ligusticum canbyi: indoleamines, phthalides, antioxidant potential, and use of metabolomics as a hypothesis-generating technique for compound discovery.
PubMed: Effects of natural phytochemicals in Angelica sinensis (Danggui) on Nrf2-mediated gene expression of phase II drug metabolizing enzymes and anti-inflammation.
PubMed: Online isolation and purification of four phthalide compounds from Chuanxiong rhizoma using high-speed counter-current chromatography coupled with semi-preparative liquid chromatography.
PubMed: Antimycobacterials from lovage root (Ligusticum officinale Koch).
PubMed: (Z)-3-butylidenephthalide from Ligusticum porteri , an α-glucosidase inhibitor.
PubMed: Bioactivity-guided fractionation and GC/MS fingerprinting of Angelica sinensis and Angelica archangelica root components for antifungal and mosquito deterrent activity.
PubMed: Identification and comparison of metabolites after oral administration of essential oil of Ligusticum chuanxiong or its major constituent ligustilide in rats.
PubMed: [Study on fingerprint of rhizoma chuanxiong by HPLC-DAD-MS].
PubMed: Simultaneous analysis of seventeen chemical ingredients of Ligusticum chuanxiong by on-line high performance liquid chromatography-diode array detector-mass spectrometry.
PubMed: Separation and identification of the phthalic anhydride derivatives of Liqusticum Chuanxiong Hort by GC-MS, TLC, HPLC-DAD, and HPLC-MS.
PubMed: Anti-competence effects of synthetic phthalide derivatives on platelet-derived growth factor-induced DNA synthesis in primary cultures of rat aorta smooth muscle cells.
PubMed: The structure-activity relationship between synthetic butylidenephthalide derivatives regarding the competence and progression of inhibition in primary cultures proliferation of mouse aorta smooth muscle cells.
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