sedanolide
3-butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
 
Notes:
Isolated from the rhizomes of Ligusticum sinense. isolated from the rhizomes of ligusticum sinense. Constit. of celery oil
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3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one (Click)
CAS Number: 6415-59-4Picture of molecule
MDL: MFCD00171327
XlogP3-AA: 3.20 (est)
Molecular Weight: 194.27386000
Formula: C12 H18 O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: natural substances and extractives
 
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
Google Patents: Search
US Patents: Search
EU Patents: Search
Pubchem Patents: Search
PubMed: Search
NCBI: Search
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Physical Properties:
Appearance: colorless to pale yellow crystals (est)
Assay: 96.00 to 100.00 % 
Food Chemicals Codex Listed: No
Melting Point: 88.00 to  89.00 °C. @ 760.00 mm Hg
Boiling Point: 334.00 to  335.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.000124 mm/Hg @ 25.00 °C. (est)
Flash Point: 282.00 °F. TCC ( 138.89 °C. )
logP (o/w): 2.756 (est)
Shelf Life: 12.00 month(s) or longer if stored properly.
Storage: refrigerate in tightly sealed containers.
Soluble in:
 water, 1.745 mg/L @ 25 °C (est)
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Organoleptic Properties:
Odor Type: herbal
Odor Strength: medium
 herbal  celery  
Odor Description:
at 100.00 %. 
herbal celery
  
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Cosmetic Information:
None found
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Suppliers:
Santa Cruz Biotechnology
For experimental / research use only.
Sedanolide
Sigma-Aldrich: Aldrich
For experimental / research use only.
Sedanolide ≥97%
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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 sedanolide usage levels up to:
 not for fragrance use.
 
Recommendation for sedanolide flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
Chemical Carcinogenesis Research Information System: Search
Cancer Citations: Search
Toxicology Citations: Search
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 111213
National Institute of Allergy and Infectious Diseases: Data
WGK Germany: 3
 3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Chemidplus: 0006415594
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References:
 3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 111213
Pubchem (sid): 135066911
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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
KEGG (GenomeNet): C17002
HMDB (The Human Metabolome Database): HMDB34450
FooDB: FDB012857
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:
 celeryFL/FR
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Occurrence (nature, food, other): note
 carrot seed oil @ 0.40%
Data  GC  Search Trop  Picture
 celery oil
Search Trop  Picture
 celery oils
Search Trop  Picture
 celery plant
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 @ 28.84%
Data  GC  Search Trop  Picture
 celery seed oil egypt @ 17.28%
Data  GC  Search Trop  Picture
 celery seed oil india @ 2.50%
Data  GC  Search Trop  Picture
 coriander fruit
Search Trop  Picture
 coriander seed
Search Trop  Picture
 dill root
Search Trop  Picture
 ligusticum sinense
Search Trop  Picture
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Synonyms:
3-butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone
3-butyl-3a,4,5,6-tetrahydrophthalide
neocnidilide
3-(2-methylpropyl)-3a,4,5,6-tetrahydro-2-benzofuran-1(3H)-one
3-(2-methylpropyl)-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
 tetrahydrobutyl phthalide
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Articles:
PubMed: Chemistry, technology, and nutraceutical functions of celery (Apium graveolens L.): an overview.
PubMed: Isolation of the volatile fraction from Apium graveolens L. (Apiaceae) by supercritical carbon dioxide extraction and hydrodistillation: chemical composition and antifungal activity.
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: [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: [Chemical constituents of fresh celery].
PubMed: GC-MS fingerprints for discrimination of Ligusticum chuanxiong from Angelica.
PubMed: Flavor enhancement of chicken broth from boiled celery constituents.
PubMed: Antibacterial activity of components from Lomatium californicum.
PubMed: Larvicidal and adulticidal activity of alkylphthalide derivatives from rhizome of Cnidium officinale against Drosophila melanogaster.
PubMed: HPLC-coupled spectroscopic techniques (UV, MS, NMR) for the structure elucidation of phthalides in Ligusticum chuanxiong.
PubMed: 1H and 13C NMR spectral assignments and conformational analysis of 14 19-nor-neoclerodane diterpenoids.
PubMed: Study of stereoselective synthesis of (+/-)-neocnidilide.
PubMed: Simultaneous analysis of seventeen chemical ingredients of Ligusticum chuanxiong by on-line high performance liquid chromatography-diode array detector-mass spectrometry.
PubMed: Antioxidant, cyclooxygenase and topoisomerase inhibitory compounds from Apium graveolens Linn. seeds.
PubMed: Separation and identification of the phthalic anhydride derivatives of Liqusticum Chuanxiong Hort by GC-MS, TLC, HPLC-DAD, and HPLC-MS.
PubMed: Sedanolide, a natural phthalide from celery seed oil: effect on hydrogen peroxide and tert-butyl hydroperoxide-induced toxicity in HepG2 and CaCo-2 human cell lines.
PubMed: Mosquitocidal, nematicidal, and antifungal compounds from Apium graveolens L. seeds.
PubMed: [Studies on the chemical components of essential oil from the aerial parts of Ligusticum chuanxiong Hort].
PubMed: [Studies on the chemical components of the rhizome of Ligusticum sinense Oliv. cv. chaxiong].
PubMed: Chemoprevention of benzo[a]pyrene-induced forestomach cancer in mice by natural phthalides from celery seed oil.
PubMed: [Studies on the baths with crude drug: the effects of Senkyu extract as skin penetration enhancer].
PubMed: cis- and trans-Neocnidilide; 1H- and 13C-NMR Data of Some Phthalides.
PubMed: The essential oil of Apium graveolens var. secalinum and its cercaricidal activity.
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