The Good Scents Company - Aromatic/Hydrocarbon/Inorganic Ingredients Catalog information

3-butyl phthalide
3-N-butylphthalide

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  6066-49-5 3-Butylphthalide >98%

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  110200071 3-Butyl Phthalide

Name: 3-butyl-3H-2-benzofuran-1-one CAS Number: 6066-49-5 3D/inchi Other(deleted CASRN): 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, Edge 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 DG SANTE Food Flavourings: 10.025 3-butylphthalide FEMA Number: 3334 3-N-butylphthalide FDA: No longer provide for the use of these seven synthetic flavoring substances FDA Mainterm (SATF): 6066-49-5 ; 3-N-BUTYLPHTHALIDE 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 mmHg @ 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 Organoleptic Properties: Odor Type: herbal herbal phenolic celery Odor Description:at 10.00 % in dipropylene glycol. herbal phenolic celery Odor and/or flavor descriptions from others (if found). Cosmetic Information: Suppliers: Alfa Biotechnology For experimental / research use only. Butylphthalide 98% Axsyn For experimental / research use only. 3-Butylphthalide BOC Sciences For experimental / research use only. 3-Butylphthalide >98% Parchem 3-butyl phthalide Santa Cruz Biotechnology For experimental / research use only. 3-Butylphthalide ≥98% Soda Aromatic 3-Butyl Phthalide Safety Information:   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 Safety in Use Information: Category: flavor and fragrance agents RIFM Fragrance Material Safety Assessment: Search IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice 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 ppm average 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: - - Safety References: 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 AIDS Citations: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 References: Leffingwell: Chirality or Article   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 Other Information: (IUPAC): Atomic Weights of the Elements 2011 (pdf) Videos: The Periodic Table of Videos tgsc: Atomic Weights use for this web site (IUPAC): Periodic Table of the Elements FDA Substances Added to Food (formerly 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 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 Potential Blenders and core components note For Odor amber angelica root oil FL/FR animal 1-oxa spiro-4,7-dodecane FR anise anise seed oil FL/FR star anise seed oil china FL/FR anise seed oil colombia FL/FR star anise seed oil spain FL/FR camphoreous dextro- camphor FL/FR verbenone FL/FR caramellic fenugreek absolute FL/FR fenugreek oleoresin FL/FR citrus neroli ketone FR creamy veratraldehyde FL/FR floral hexahydrofarnesyl acetone FL/FR jasmin pyranol FR (Z)- jasmone FL/FR iso jasmone FL/FR 2- pentadecanone FL/FR green iso butyl benzyl carbinol FL/FR 2- propenyl-para-cymene FR seaweed absolute (fucus vesiculosus et serratus) FL/FR herbal ajowan seed oil FL/FR apium graveolens seed oil india FL/FR 3- butylidene phthalide FL/FR carum carvi fruit oil FL/FR celery ketone FL/FR celery leaf oil FL/FR celery seed oil CO2 extract FL/FR celery undecene FR daucus carota fruit oil FL/FR levisticum officinale herb oil FL/FR levisticum officinale root absolute FL/FR 3- propylidene phthalide FL/FR safranal FL/FR thyme oil (thymus zygis gracillis) spain FL/FR red thyme oil india FL/FR red thyme oil spain FL/FR thymol FL/FR roasted fenugreek resinoid FL/FR spicy iso butyl angelate FL/FR carvacryl ethyl ether FL/FR clove leaf oil FL/FR levisticum officinale root oil FL/FR terpenic juniperus communis fruit oil FL/FR tonka whiskey lactone FL/FR woody amber dodecane FR cedrela wood oil FR For Flavor No flavor group found for these carvacryl ethyl ether FL/FR seaweed absolute (fucus vesiculosus et serratus) FL/FR verbenone FL/FR alliaceous alliaceous cyclopentyl mercaptan FL amber iso butyl benzyl carbinol FL/FR anise anise seed oil FL/FR star anise seed oil china FL/FR anise seed oil colombia FL/FR star anise seed oil spain FL/FR brown fenugreek oleoresin FL/FR caramellic fenugreek absolute FL/FR fenugreek resinoid FL/FR celery 3- butylidene phthalide FL/FR creamy veratraldehyde FL/FR fatty 2- pentadecanone FL/FR green angelica root oil FL/FR iso butyl angelate FL/FR celery ketone FL/FR hexahydrofarnesyl acetone FL/FR iso jasmone FL/FR 3- propylidene phthalide FL/FR sorbyl acetate FL herbal ajowan seed oil FL/FR apium graveolens seed oil india FL/FR carum carvi fruit oil FL/FR celery leaf oil FL/FR celery seed oil CO2 extract FL/FR celery seed oleoresin FL daucus carota fruit oil FL/FR curled parsley seed oleoresin FL thyme oil (thymus zygis gracillis) spain FL/FR red thyme oil india FL/FR red thyme oil spain FL/FR medicinal dextro- camphor FL/FR phenolic thymol FL/FR spicy clove leaf oil FL/FR levisticum officinale herb oil FL/FR levisticum officinale oleoresin FL levisticum officinale root absolute FL/FR levisticum officinale root oil FL/FR terpenic juniperus communis fruit oil FL/FR woody (Z)- jasmone FL/FR safranal FL/FR whiskey lactone FL/FR Potential Uses: 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 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- 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.

Notes: isolated from phenolic part of ligusticum wallichii franch. Potential nutriceutical