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propyl hexanoate

Chemical Structure

General Material Information

Preferred name propyl hexanoate
Trivial Name Propyl hexanoate
Short Description propyl caproate
Formula C9 H18 O2
CAS Number 626-77-7
FEMA Number 2949
Flavis Number 9.061
ECHA Number 210-963-0
FDA UNII 30A840S94U
Nikkaji Number J44.126K
MDL MFCD00053803
COE Number 311
xLogP3-AA 2.90 (est)
NMR Predictor External link
JECFA Food Flavoring 161 propyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 626-77-7 ; PROPYL HEXANOATE
Synonyms
  • caproic acid propyl ester
  • hexanoic acid N-propyl ester
  • hexanoic acid propyl ester
  • propyl caproate
  • n-N- propyl caproate
  • propyl caproate natural
  • N- propyl hexanoate
  • nat. propyl hexanoate
  • propyl hexanoate (caproate)
  • propyl hexanoate (natural)
  • N- propyl hexanoate natural
  • propyl-caproate (propyl-hexanoate)
  • Hexanoic acid, propyl ester
  • 1-Propyl n-caproate
  • NSC 53784

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

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Literature & References

propyl hexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:626-77-7
Pubchem (cid):12293
Pubchem (sid):134978304
Flavornet:626-77-7
Pherobase:View
Publications by PubMed
Characterization of aroma compounds of Chinese famous liquors by gas chromatography-mass spectrometry and flash GC electronic-nose.
Phenyl linker-induced dense PEG conformation improves the efficacy of C-terminally monoPEGylated staphylokinase.
Synthesis of fruity ethyl esters by acyl coenzyme A: alcohol acyltransferase and reverse esterase activities in Oenococcus oeni and Lactobacillus plantarum.
Adiponectin induces CCL20 expression synergistically with IL-6 and TNF-α in THP-1 macrophages.
Identification of host fruit volatiles from three mayhaw species (Crataegus series Aestivales) attractive to mayhaw-origin Rhagoletis pomonella flies in the southern United States.
Identification of fruit volatiles from green hawthorn (Crataegus viridis) and blueberry hawthorn (Crataegus brachyacantha) host plants attractive to different phenotypes of Rhagoletis pomonella flies in the southern United States.
pH stability of the stromelysin-1 catalytic domain and its mechanism of interaction with a glyoxal inhibitor.
Methylaluminium 8-quinolinolates: synthesis, characterization and use in ring-opening polymerization (ROP) of ε-caprolactone.
Determination of total, free and saliva mycophenolic acid with a LC-MS/MS method: application to pharmacokinetic study in healthy volunteers and renal transplant patients.
Ethylbutyrate, a valproate-like compound, exhibits inositol-depleting effects--a potential mood-stabilizing drug.
[Synthesis and identification of penicillic-acid antigens from Penicillium cyclopium].
Formulation, stability and thermal analysis of lyophilised wound healing wafers containing an insoluble MMP-3 inhibitor and a non-ionic surfactant.
Metabolism of silage alcohols in lactating dairy cows.
Production of volatile compounds in cheese by Pseudomonas fragi strains of dairy origin.
A potent, selective inhibitor of matrix metalloproteinase-3 for the topical treatment of chronic dermal ulcers.
Characterization of the aromatic profile in aqueous essence and fruit juice of yellow passion fruit (Passiflora edulis Sims F. Flavicarpa degner) by GC-MS and GC/O.
Metabolism of O6-propyl and N6-propyl-carbovir in CEM cells.
A comparison of flexible and constrained haptens in eliciting antibody catalysts for paraoxon hydrolysis.
Pharmacokinetic determinants of embryotoxicity in rats associated with organic acids.
Identification of the main metabolites of 2-ethylhexanoic acid in rat urine using gas chromatography-mass spectrometry.
Effects of valproic acid, some of its metabolites and analogues on prenatal development of rats in vitro and comparison with effects in vivo.
Inhibition of medium-chain fatty acid beta-oxidation in vitro by valproic acid and its unsaturated metabolite, 2-n-propyl-4-pentenoic acid.
Anticonvulsant activity of intracerebroventricularly administered valproate and valproate analogues. A dose-dependent correlation with changes in brain aspartate and GABA levels in DBA/2 mice.
Identification of apple volatiles attractive to the apple maggot,Rhagoletis pomonella.

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 Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB34165
FooDB:FDB012451
YMDB (Yeast Metabolome Database):YMDB01347
Export Tariff Code:2915.90.5050
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 158.24085998535
Specific gravity @ 25 °C
Pounds per Gallon 7.164 to 7.231
Refractive Index 1.394 to 1.424 @ 20 °C
Melting Point -69 to -68°C @ 760 mm Hg
Boiling Point 184 to 187°C @ 760 mm Hg
Boiling Point 84 to 85°C @ 20 mm Hg
Vapor Pressure 0.608 mmHg @ 25 °C
Vapor Density 5.4
Flash Point TCC Value 51.67 °C TCC
logP (o/w) 3.333 est
Solubility
alcohol Yes
water, 101.9 mg/L @ 25 °C (est) Yes

Organoleptic Properties

Odor Type: Fruity
sweet, fruity, juicy, pineapple, green, tropical
General comment At 10.00 % in dipropylene glycol. sweet fruity juicy pineapple green tropical
Mosciano, Gerard P&F 17, No. 6, 41, (1992) Sweet, fruity, juicy, pineapple, green and tropical
Flavor Type: Fruity
pineapple, fruity, sweet, tropical, fresh, green, juicy
Mosciano, Gerard P&F 17, No. 6, 41, (1992) At 50.00 ppm. Pineapple, fruity, sweet, tropical, fresh green and juicy
General comment Fruity, sweet, tropical, fresh, green, juicy: pineapple

Occurrences

Potential Uses

Applications
Odor purposes Apple, Berry, Blackberry, Citrus, Pineapple, Plum, Saffron, Valerian, Wine
Flavoring purposes Cheese, Valerian

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 10 - Flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves 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:
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 propyl hexanoate usage levels up to:
8.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 14.00 (μg/capita/day)
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: 3
Click here to view publication 3
average usual ppmaverage maximum ppm
baked goods: --
beverages(nonalcoholic): -2.20000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -3.00000
fruit ices: -3.00000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -8.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: --
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: --
soups: --
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 2, Revision 1 (FGE.02) : Branched- and straight-chain aliphatic saturated primary alcohols and related esters of primary alcohols and straight-chain carboxylic acids and one straight-chain aldehyde from chemical groups 1 and 2 (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

Scientific Opinion on the safety and efficacy of straight-chain primary aliphatic alcohols/aldehydes/acids, acetals and esters with esters containing saturated alcohols and acetals containing saturated aldehydes (chemical group 1) when used as flavourings for all animal species
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):626-77-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12293
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:3
propyl hexanoate
Chemidplus:0000626777