sedanenolide
(-)-3-butyl-4,5-dihydro-1(3H)-isobenzofuranone
 
Notes:
Isolated from the rhizomes of Ligusticum sinense.
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3-butyl-4,5-dihydro-3H-2-benzofuran-1-one (Click)
CAS Number: 62006-39-7Picture of molecule
Nikkaji Web: J981.167B
XlogP3-AA: 2.70 (est)
Molecular Weight: 192.25792000
Formula: C12 H16 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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IBM Patents: Obtain
Pubchem Patents: Search
PubMed: Search
NCBI: Search
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Physical Properties:
Food Chemicals Codex Listed: No
Boiling Point: 367.00 to  368.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.000013 mm/Hg @ 25.00 °C. (est)
Flash Point: 309.00 °F. TCC ( 153.89 °C. )
logP (o/w): 1.775 (est)
Soluble in:
 alcohol
 water, 103.8 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
Odor Type: herbal
Odor Strength: medium
 herbal  celery  
Odor Description:
at 1.00 % in propylene glycol. 
herbal celery
  
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Cosmetic Information:
None found
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Suppliers:
 None found
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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.
Oral/Parenteral Toxicity:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: natural substances and extractives
Recommendation for sedanenolide usage levels up to:
 not for fragrance use.
 
Recommendation for sedanenolide flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
Cancer Citations: Search
Toxicology Citations: Search
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 173843
National Institute of Allergy and Infectious Diseases: Data
 3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
Chemidplus: 0062006397
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References:
Leffingwell: chirality
 3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 173843
Pubchem (sid): 135191869
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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
CHEMBL: View
HMDB (The Human Metabolome Database): Search
FooDB: FDB003895
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
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 carrot seed oil @ 0.13%
Data  GC  Search Trop  Picture
 celery root
Search Trop  Picture
 celery seed
Search Trop  Picture
 celery seed oil
Search Trop  Picture
 celery seed oil CO2 extract @ 22.39%
Data  GC  Search Trop  Picture
 celery seed oil india @ 9.89%
Data  GC  Search Trop  Picture
 dill root
Search Trop  Picture
 lovage root
Search Trop  Picture
 parsley leaf oil @ 2.29%
Data  GC  Search Trop  Picture
 parsley root
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 parsley seed
Search Trop  Picture
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Synonyms:
(-)-3-butyl-4,5-dihydro-1(3H)-isobenzofuranone
3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
3-N-butyl-4,5-dihydrophthalide
3-N-butyl-4,5-dihydrophthalide (S)-isomer
 senkyunolide
 senkyunolide A
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Articles:
PubMed: Development of an analytical method coupling cell membrane chromatography with gas chromatography-mass spectrometry via microextraction by packed sorbent and its application in the screening of volatile active compounds in natural products.
J-Stage: Asymmetric Synthesis and Sensory Evaluation of Sedanenolide
PubMed: Evaluation of the influence of sulfur fumigation on the pharmacokinetics of four active ingredients in Si Wu Tang.
PubMed: [Quantitative determination of 5 active ingredients in different harvest periods of Ligusticum chuanxiong by HPLC].
PubMed: Comparative analysis of main aromatic acids and phthalides in Angelicae Sinensis Radix, Chuanxiong Rhizoma, and Fo-Shou-San by a validated UHPLC-TQ-MS/MS.
PubMed: Multi-component analysis in sun-dried and sulfur-fumigated Angelicae Sinensis Radix by single marker quantitation and chemometric discrimination.
PubMed: Analysis of the Correlation between Commodity Grade and Quality of Angelica sinensis by Determination of Active Compounds Using Ultraperformance Liquid Chromatography Coupled with Chemometrics.
PubMed: Optimization of high-pressure ultrasonic-assisted simultaneous extraction of six major constituents from Ligusticum chuanxiong rhizome using response surface methodology.
PubMed: [Optimization of supercritical fluid extraction of bioactive components in Ligusticum chuanxiong by orthogonal array design].
PubMed: Chemistry, technology, and nutraceutical functions of celery (Apium graveolens L.): an overview.
PubMed: [Study on the constituents of essential oil of Shunaoxin dropping pills by GC-MS].
PubMed: [Chemical change of chuanxiong raw materials during storage].
PubMed: Chemical changes of Angelicae Sinensis Radix and Chuanxiong Rhizoma by wine treatment: chemical profiling and marker selection by gas chromatography coupled with triple quadrupole mass spectrometry.
PubMed: Utilization of gene expression signature for quality control of traditional Chinese medicine formula Si-Wu-Tang.
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: [Analysis of chemical constituents of chuanxiong rhizoma absorbed into rat brain tissues by UPLC-Q-TOF-MS].
PubMed: Chemical and biological assessment of angelica roots from different cultivated regions in a chinese herbal decoction danggui buxue tang.
PubMed: Isolation of the volatile fraction from Apium graveolens L. (Apiaceae) by supercritical carbon dioxide extraction and hydrodistillation: chemical composition and antifungal activity.
PubMed: Chemometric classification of morphologically similar Umbelliferae medicinal herbs by DART-TOF-MS fingerprint.
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: A bio-activity guided in vitro pharmacokinetic method to improve the quality control of Chinese medicines, application to Si Wu Tang.
PubMed: Isolation and identification of anti-inflammatory constituents from Ligusticum chuanxiong and their underlying mechanisms of action on microglia.
PubMed: [Analysis of volatile oils of Ligusticum chuanxiong Hort. from different geographical origins by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry].
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: Simultaneous determination of phenolic acids and phthalide compounds by liquid chromatography for quality assessment of Rhizoma cnidii.
PubMed: Simultaneous quantification of active components in the herbs and products of Si-Wu-Tang by high performance liquid chromatography-mass spectrometry.
PubMed: Identification and determination of the major constituents in Traditional Chinese Medicinal formula Danggui-Shaoyao-San by HPLC-DAD-ESI-MS/MS.
PubMed: GC-MS fingerprints for discrimination of Ligusticum chuanxiong from Angelica.
PubMed: Study of the anti-proliferative effects and synergy of phthalides from Angelica sinensis on colon cancer cells.
PubMed: Flavor enhancement of chicken broth from boiled celery constituents.
PubMed: Characterization of interaction property of multicomponents in Chinese Herb with protein by microdialysis combined with HPLC.
PubMed: Comparative analysis of Ligusticum chuanxiong and related umbelliferous medicinal plants by high performance liquid chromatography-electrospray ionization mass spectrometry.
PubMed: Low oral bioavailability and pharmacokinetics of senkyunolide a, a major bioactive component in Rhizoma Chuanxiong, in the rat.
PubMed: Relaxation effects of ligustilide and senkyunolide A, two main constituents of Ligusticum chuanxiong, in rat isolated aorta.
PubMed: Post-harvest alteration of the main chemical ingredients in Ligusticum chuanxiong Hort. (Rhizoma Chuanxiong).
PubMed: Screening and analysis of the multiple absorbed bioactive components and metabolites of Dangguibuxue decoction by the metabolic fingerprinting technique and liquid chromatography/diode-array detection mass spectrometry.
PubMed: Potent odorants characterize the aroma quality of leaves and stalks in raw and boiled celery.
PubMed: Time-course accumulation of main bioactive components in the rhizome of Ligusticum chuanxiong.
PubMed: [Determination of lactone components in chuanxiong by reversed-phase high performance liquid chromatography].
PubMed: Identification and comparative determination of senkyunolide A in traditional Chinese medicinal plants Ligusticum chuanxiong and Angelica sinensis by HPLC coupled with DAD and ESI-MS.
PubMed: Phthalide Lactones from Ligusticum chuanxiong inhibit lipopolysaccharide-induced TNF-alpha production and TNF-alpha-mediated NF-kappaB Activation.
PubMed: Development of high-performance liquid chromatographic fingerprints for distinguishing Chinese Angelica from related umbelliferae herbs.
PubMed: HPLC-coupled spectroscopic techniques (UV, MS, NMR) for the structure elucidation of phthalides in Ligusticum chuanxiong.
PubMed: [Study on fingerprint of rhizoma chuanxiong by HPLC-DAD-MS].
PubMed: Phytochemical analysis of anti-atherogenic constituents of Xue-Fu-Zhu-Yu-Tang using HPLC-DAD-ESI-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: Phthalide-based host-plant resistance toSpodoptera exigua andTrichoplusia ni inApium graveolens.
PubMed: Chemical structure-activity of cnidium rhizome-derived phthalides for the competence inhibition of proliferation in primary cultures of mouse aorta smooth muscle cells.
PubMed: Antiproliferative effects of the traditional Chinese medicine shimotsu-to, its component cnidium rhizome and derived compounds on primary cultures of mouse aorta smooth muscle cells.
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