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butyl benzoate

Chemical Structure

General Material Information

Preferred name butyl benzoate
Trivial Name Butyl benzoate
Short Description benzoic acid, butyl ester
Formula C11 H14 O2
CAS Number 136-60-7
Flavis Number 9.779
ECHA Number 205-252-7
FDA UNII 1TGZ0D0O8I
Nikkaji Number J2.019B
Beilstein Number 1867073
MDL MFCD00009439
COE Number 740
Bio Activity Summary External link
NMR Predictor External link
Synonyms
  • anthrapole AZ
  • benzoic acid butyl ester
  • benzoic acid N-butyl ester
  • benzoic acid, butyl ester
  • N- butyl benzoate
  • N- butylbenzoate
  • dai cari XBN
  • n-Butyl benzoate
  • Chemcryl C 101N
  • IP Carrier N 20
  • NSC 8474

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Literature & References

butyl benzoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:136-60-7
Pubchem (cid):8698
Pubchem (sid):134973212
Flavornet:136-60-7
Pherobase:View
Publications by PubMed
Development studies on determination of preservatives decomposition products.
γ-secretase inhibitor DAPT sensitizes t-AUCB-induced apoptosis of human glioblastoma cells in vitro via blocking the p38 MAPK/MAPKAPK2/Hsp27 pathway.
Co-metabolic biodegradation of DBP by Paenibacillus sp. S-3 and H-2.
Concentrations and composition profiles of parabens in currency bills and paper products including sanitary wipes.
[Study on chemical composition of ethylacetate fraction from Polygonum amplexicaule var. sinense].
Antioxidative and melanogenesis-inhibitory activities of caffeoylquinic acids and other compounds from moxa.
Rapid determination of parabens in personal care products by stable isotope GC-MS/MS with dynamic selected reaction monitoring.
3,5-Dimethoxy-4-(3-(2-carbonyl-ethyldisulfanyl)-propionyl)-benzoic acid 4-guanidino-butyl ester: a novel twin drug that prevents primary cardiac myocytes from hypoxia-induced apoptosis.
Synthesis and cytotoxicity of some D-mannose click conjugates with aminobenzoic acid derivatives.
Effects of parabens on adipocyte differentiation.
2-Oxo-2H-chromen-4-yl 4-tert-butyl-benzoate.
Leonurine-cysteine analog conjugates as a new class of multifunctional anti-myocardial ischemia agent.
Martin-Synge algorithm for the solution of equilibrium-dispersive model of liquid chromatography.
Synthesis and biological evaluation of novel leonurine-SPRC conjugate as cardioprotective agents.
Prior exposure to organophosphorus and organochlorine pesticides increases the allergic potential of environmental chemical allergens in a local lymph node assay.
SPME and GC-MS analysis of triethylene glycol dimethacrylate released from dental composite.
Pharmacokinetic optimization of four soluble epoxide hydrolase inhibitors for use in a murine model of inflammation.
A route to 1,4-disubstituted aromatics and its application to the synthesis of the antibiotic culpin.
Construction of simplified models to simulate estrogenic disruptions by esters of 4-hydroxy benzoic acid (parabens).
Eco-friendly methodologies for the synthesis of some aromatic esters, well-known cosmetic ingredients.
Occurrence and degradation characteristics of dibutyl phthalate (DBP) and di-(2-ethylhexyl) phthalate (DEHP) in typical agricultural soils of China.
Combining esters of para-hydroxy benzoic acid (parabens) to achieve increased antimicrobial activity.
[Simultaneous determination of nine kinds of preservatives in foods by HPLC].
Monitoring of BHT-quinone and BHT-CHO in the gas of capsules of Asclepias physocarpa.
Activity-guided isolation of an antiandrogenic compound of Pygeum africanum.
Synthesis and biodistribution of (11)C-GW7845, a positron-emitting agonist for peroxisome proliferator-activated receptor-{gamma}.
4-Alkyliden-beta-lactams conjugated to polyphenols: synthesis and inhibitory activity.
Determination of preservatives in cosmetics and food samples by micellar liquid chromatography.
Nitric oxide donating nonsteroidal anti-inflammatory drugs induce apoptosis in human prostate cancer cell systems and human prostatic stroma via caspase-3.
Preparation, properties, reactions, and adenosine receptor affinities of sulfophenylxanthine nitrophenyl esters: toward the development of sulfonic acid prodrugs with peroral bioavailability.
[Evaluation of interaction between drugs and ordered phospholipid membrane by immobilized artificial membrane chromatography].
Novel cell-permeable acyloxymethylketone inhibitors of asparaginyl endopeptidase.
Purification and properties of an esterase from Aspergillus nomius HS-1 degrading ethylene glycol dibenzoate.
Influence of the particle porosity on chromatographic band profiles.
Field comparison of impingers and treated filters for sampling of total aliphatic isocyanates with the MAP reagent.
Comparison of the adsorption equilibrium of a few low-molecular mass compounds on a monolithic and a packed column in reversed-phase liquid chromatography.
Studies on the toxicity and efficacy of some ester analogues of dapsone in vitro using rat and human tissues.
Simultaneous determination of preservatives in beverages, vinegar, aqueous sauces, and quasi-drug drinks by stir-bar sorptive extraction (SBSE) and thermal desorption GC-MS.
Mechanism of Amine-Catalyzed Ester Formation from an Acid Chloride and Alcohol.
[Studies on retinoids. IV. Design, synthesis and structure-activity relationships of di-t-butylphenyl compounds].
Nitrosylhemoglobin, an unequivocal index of nitric oxide release from nitroaspirin: in vitro and in vivo studies in the rat by ESR spectroscopy.
5-[4-(3,3-Dimethylbutoxycarbonyl)phenyl]-4-pentynoic acid and its derivatives inhibit ionotropic gamma-aminobutyric acid receptors by binding to the 4'-ethynyl-4-n-propylbicycloorthobenzoate site.
Antagonism of 5-hydroxytryptamine(4) receptors attenuates hyperactivity induced by cocaine: putative role for 5-hydroxytryptamine(4) receptors in the nucleus accumbens shell.
Gas chromatographic flow method for the preconcentration and simultaneous determination of antioxidant and preservative additives in fatty foods.
Reduction of Escherichia coli O157:H7 populations in soy sauce, a fermented seasoning.
Hydrolysis of parabenes by extracts from differing layers of human skin.
Increased defaecation caused by 5-HT4 receptor activation in the mouse.
Novel 5-HT2-like receptor mediates neurogenic relaxation of the guinea-pig proximal colon.
Comparative metabolism of deltamethrin and 3-phenoxybenzoic acid in chickens.
Evaluation of phototoxic properties of some food additives: sulfites exhibit prominent phototoxicity.
Synthesis and biological activity of the 2-desamino and 2-desamino-2-methyl analogues of aminopterin and methotrexate.
Simultaneous determination of the nine food additives using high-performance liquid chromatography.
Macro- and microscopic alterations in 2 rabbit skin regions following topically repeated applications of benzoic acid n-alkyl esters.
Short-term effects of various phenols and acids on the Fischer 344 male rat forestomach epithelium.
Studies on the analysis of food additives by high-performance liquid chromatography. V. Simultaneous determination of preservatives and saccharin in foods by ion-pair chromatography.
[Antibacterial activity of quinoline derivatives. III. Comparison the in vitro antibacterial activity between n-butyl ester isomers of various benzoic acid substitutes and various quinoline carboxylic acids].
Publications by J-Stage
A Novel Alkaline Esterase from Sporosarcina sp. nov. Strain eSP04 Catalyzing the Hydrolysis of a Wide Variety of Aryl-carboxylic Acid Esters

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 Indirect Additives used in Food Contact Substances:View
CHEMBL:View
KEGG (GenomeNet):C14709
HMDB (The Human Metabolome Database):Search
FooDB:FDB008741
Export Tariff Code:2916.30
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Formulations/Preparations:
•grades: technical. •it shows a purity of not less than 98%.

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 178.23098754883
Specific gravity @ 25 °C
Pounds per Gallon 8.346 to 8.396
Refractive Index 1.495 to 1.499 @ 20 °C
Melting Point -22 to -21°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 0.022 mmHg @ 25 °C
Vapor Density 6.1
Flash Point TCC Value 106.11 °C TCC
logP (o/w) 3.84
Solubility
alcohol Yes
water, 59 mg/L @ 25 °C (exp) Yes
water No

Organoleptic Properties

Odor Type: Balsamic
amber, balsamic, fruity
General comment At 100.00 %. mild amber balsam fruity

Occurrences

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing 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.
Oral/Parenteral Toxicity:
gavage-mouse LD50 [sex: M,F] 3450 mg/kg
(Bier, 1979)

gavage-rat LD50 [sex: M,F] 5140 mg/kg
Dose range-finding study.
(Smyth et al., 1954)

oral-mouse LD50 3450 mg/kg
GASTROINTESTINAL: OTHER CHANGES BLOOD: HEMORRHAGE BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
National Technical Information Service. Vol. OTS0539230

oral-rat LD50 735 mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 2, Pg. 7, 1975.

Dermal Toxicity:
skin-rabbit LD50 4000 mg/kg
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 2, Pg. 7, 1975.

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
limits in the finished product for - "leave on the skin contact":
0.5000 % Recommendation.
limits in the finished product for - "wash off the skin contact":
0.5000 % Recommendation.
limits in the finished product for - "no skin contact":
6.0000 % Recommendation.
Recommendation for butyl benzoate usage levels up to:
6.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 3.70 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000

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):

Opinion of the Scientific Panel on food additives, flavourings, processing aids and materials in contact with food (AFC) on a request from the Commission related to Flavouring Group Evaluation 20 (FGE.20): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical group 23
View page or View pdf

Flavouring Group Evaluation 52 (FGE.52): Consideration of hydroxy- and alkoxy-substituted benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters evaluated by EFSA in FGE.20 (2005) (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Opinion of the Scientific Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC)
View page or View pdf

Flavouring Group Evaluation 54 (FGE.54)[1] - Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20 (2005) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food
View page or View pdf

Flavouring Group Evaluation 20, Revision 1 (FGE.20Rev1): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters from chemical group 23
View page or View pdf

Flavouring Group Evaluation 54, Revision 1 (FGE.54Rev1): Consideration of benzyl derivatives evaluated by JECFA (57th meeting) structurally related to benzyl alcohols, benzaldehydes, a related acetal, benzoic acids and related esters evaluated by EFSA in FGE.20Rev1 (2009)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 20, Revision 2 (FGE.20Rev2): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 20, Revision 3(FGE.20Rev3): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 20, Revision 4 (FGE.20Rev4): Benzyl alcohols, benzaldehydes, a related acetal, benzoic acids, and related esters from chemical groups 23 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):136-60-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :8698
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
butyl benzoate
Chemidplus:0000136607
RTECS:DG4925000 for cas# 136-60-7