EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

3-butyl phthalide
3-N-butylphthalide

Sponsors

Name:3-butyl-3H-2-benzofuran-1-one
CAS Number: 6066-49-5Picture of molecule3D/inchi
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:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: 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 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
 
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
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
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:
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
 
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
 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: --
 
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
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 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
 
Potential Blenders and core components note
For Odor
amber
angelica root oil
FL/FR
animal
1-oxa
spiro-4,7-dodecane
FR
anise
star
anise seed oil china
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
iso
jasmone
FL/FR
(Z)-
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
star
anise seed oil china
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:
FRcelery
FRherbal
FRspice
FRwoody
 
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
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