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butyl octanoate

Chemical Structure

General Material Information

Preferred name butyl octanoate
Trivial Name Butyl octanoate
Short Description octanoic acid, butyl ester
Formula C12 H24 O2
CAS Number 589-75-3
Flavis Number 9.209
ECHA Number 209-659-0
FDA UNII 4I64Y9N2WO
Nikkaji Number J94.996E
MDL MFCD00048918
COE Number 742
xLogP3-AA 4.40 (est)
NMR Predictor External link
Synonyms
  • butyl caprylate
  • butyl N-octanoate
  • butyl-caprylate (butyl-octanoate)
  • caprylic acid n-butyl ester
  • octanoic acid butyl ester
  • octanoic acid, butyl ester
  • n-Butyl octanoate
  • NSC 23740

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

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Literature & References

butyl octanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:589-75-3
Pubchem (cid):11517
Pubchem (sid):134976721
Flavornet:589-75-3
Pherobase:View
Publications by PubMed
Optimisation of flavour ester biosynthesis in an aqueous system of coconut cream and fusel oil catalysed by lipase.
The effects of counterion composition on the rheological and conductive properties of mono- and diphosphonium ionic liquids.
Optimization and validation of an automated DHS-TD-GC-MS method for the determination of aromatic esters in sweet wines.
Ketogenesis from oleate and octanoate in isolated rat hepatocytes.
Characterization of aroma compounds of Chinese famous liquors by gas chromatography-mass spectrometry and flash GC electronic-nose.
Classification of wines from five Spanish origin denominations by aromatic compound analysis.
Impact of the Mediterranean fruit fly (medfly) Ceratitis capitata on different peach cultivars: the possible role of peach volatile compounds.
Sonication in combination with heat and low pressure as an alternative pasteurization treatment--effect on Escherichia coli K12 inactivation and quality of apple cider.
Enantiomeric separation of N-protected amino acids by non-aqueous capillary electrophoresis using quinine or tert-butyl carbamoylated quinine as chiral additive.
An LC method for monitoring medium-chain fatty acid permeation through CaCo-2 cell monolayers.
Screening and identification of a novel lipase from Burkholderia sp. YY62 which hydrolyzes t-butyl esters effectively.
Purification and characterization of tert-butyl ester-hydrolyzing lipase from Burkholderia sp. YY62.
Enantiomer separation of N-protected amino acids by non-aqueous capillary electrophoresis and high-performance liquid chromatography with tert.-butyl carbamoylated quinine in either the background electrolyte or the stationary phase.
Characterization of fermentative behaviors of lactic acid bacteria in grape wines through 1H NMR- and GC-based metabolic profiling.
Antioxidant effects of pyruvate in isolated rat hearts.
Enzymatic reactions and synthesis of n-butyl caproate: esterification, transesterification and aminolysis using a recombinant lipase from Geobacillus thermoleovorans CCR11.
Anaesthetic action of esters and ketones: evidence for an interaction with the sodium channel protein in squid axons.
Ester synthesis catalyzed by Mucor miehei lipase immobilized on magnetic polysiloxane-polyvinyl alcohol particles.
Evaluation of polyurethane foam as a trapping medium for herbicide vapor in air monitoring and worker inhalation studies.
Mitochondrial formation of beta-oxopropyl metabolites from bladder carcinogenic omega-carboxyalkylnitrosamines.
Vitamin A and vitamin A palmitate stability over time and under UVA and UVB radiation.
Non-aqueous capillary electrophoretic enantioseparation of N-derivatized amino acids using cinchona alkaloids and derivatives as chiral counter-ions.
Fluorenyl fatty acids as fluorescent probes for depth-dependent analysis of artificial and natural membranes.
Synthetic derivatives of the alpha- and beta-amyrin triterpenes and their antinociceptive properties.
Role of fatty acyl coenzyme A oxidase in the efflux of oxidized glutathione from perfused livers of rats treated with the peroxisome proliferator nafenopin.
Transcriptomic responses of European flounder (Platichthys flesus) to model toxicants.
Induced hemichrome formation of methemoglobins A, S and F by fatty acids, alkyl ureas and urea.
Analogues of amphibian alkaloids: total synthesis of (5R,8S,8aS)-(-)-8-methyl-5-pentyloctahydroindolizine (8-epi-indolizidine 209B) and [(1S,4R,9aS)-(-)-4-pentyloctahydro-2H-quinolizin-1-yl]methanol.
Characterization of aroma compounds of chinese "Wuliangye" and "Jiannanchun" liquors by aroma extract dilution analysis.
Phospholipid furan fatty acids and ubiquinone-8: lipid biomarkers that may protect dehalococcoides strains from free radicals.
Biosynthesis of straight-chain ester volatiles in red delicious and granny smith apples using deuterium-labeled precursors.
Enantiomeric separation of N-protected amino acids by non-aqueous capillary electrophoresis with dimeric forms of quinine and quinidine derivatives serving as chiral selectors.
Heating unsaturated fatty acids in air produces hemagglutinins.
Design, synthesis, and fluorescence studies of fluorenyl fatty acids as new depth-dependent fluorescent probes for membranes: getting over the looping-back problem.
Depletion of estrogen receptor in human breast tumor cells by a novel substituted indole that does not bind to the hormone binding domain.
Partitioning of (+-)-5,6-dihydro-6-phenyl-2-n-alkyl-imidazo- [2,1-b]thiazoles into large unilamellar liposomes: a steady-state fluorescence quenching study.
Transverse location of new fluorene based depth dependent fluorescent probes in membranes--quenching studies with 9,10-dibromostearic acid.
Ester-exchange catalyzed by lipase modified with polyethylene glycol.

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
CHEBI:View
HMDB (The Human Metabolome Database):Search
FooDB:FDB029730
YMDB (Yeast Metabolome Database):YMDB01345
Export Tariff Code:2915.90.0000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 200.32168579102
Specific gravity @ 20 °C
Pounds per Gallon 7.189 to 7.214
Refractive Index 1.423 to 1.426 @ 25 °C
Boiling Point 240 to 241°C @ 760 mm Hg
Vapor Pressure 0.035 mmHg @ 25 °C
Flash Point TCC Value 98.89 °C TCC
logP (o/w) 4.861 est
Solubility
alcohol Yes
water, 3.517 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Buttery
buttery, ethereal, herbal
General comment At 100.00 %. butter ether herbal dank

Occurrences

Potential Uses

Applications
Odor purposes Butter, Herbal
Cosmetic purposes Perfuming agents

Safety Information

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.
Oral/Parenteral Toxicity:
Not determined
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 butyl octanoate usage levels up to:
5.0000 % in the fragrance concentrate.

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):589-75-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :11517
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
butyl octanoate
Chemidplus:0000589753