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methyl hexanoate

Chemical Structure

General Material Information

Preferred name methyl hexanoate
Trivial Name Methyl hexanoate
Short Description methyl caproate
Formula C7 H14 O2
CAS Number 106-70-7
FEMA Number 2708
Flavis Number 9.069
ECHA Number 203-425-1
FDA UNII 246364VPJS
Nikkaji Number J43.566J
Beilstein Number 1744683
MDL MFCD00009510
COE Number 319
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 1871 methyl hexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 106-70-7 ; METHYL HEXANOATE
Synonyms
  • caproic acid methyl ester
  • hexanoic acid methyl ester
  • hexanoic acid, methyl ester
  • methyl caproate
  • methyl caproate (hexanoate)
  • methyl caproate natural
  • methyl caproate synthetic
  • methyl capronate
  • nat. methyl hexanoate
  • methyl hexanoate (methyl caproate)
  • methyl hexanoate (natural)
  • methyl hexanoate natural
  • methyl hexoate
  • methyl hexylate
  • methyl N-hexanoate
  • methyl-caproate (methyl-hexanoate)
  • NSC 5023
  • Pastell M 6
  • Agnique 610G

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

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Literature & References

methyl hexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:106-70-7
Pubchem (cid):7824
Pubchem (sid):134971926
Flavornet:106-70-7
Pherobase:View
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)
Publications by PubMed
Gelatin-modified polyurethanes for soft tissue scaffold.
Characterization of aroma compounds of Chinese famous liquors by gas chromatography-mass spectrometry and flash GC electronic-nose.
Characterization of volatile organic compounds emitted by barley (Hordeum vulgare L.) roots and their attractiveness to wireworms.
Impact of the Mediterranean fruit fly (medfly) Ceratitis capitata on different peach cultivars: the possible role of peach volatile compounds.
1-methylcyclopropene effects on temporal changes of aroma volatiles and phytochemicals of fresh-cut cantaloupe.
Genetic variation in odorant receptors contributes to variation in olfactory behavior in a natural population of Drosophila melanogaster.
Headspace-solid phase microextraction coupled to gas chromatography-combustion-isotope ratio mass spectrometer and to enantioselective gas chromatography for strawberry flavoured food quality control.
Aroma profile and volatiles odor activity along gold cultivar pineapple flesh.
Modeling of the oxidation of methyl esters-Validation for methyl hexanoate, methyl heptanoate, and methyl decanoate in a jet-stirred reactor.
Macroglomeruli for fruit odors change blend preference in Drosophila.
Differences in hydrolytic abilities of two crude lipases from Geotrichum candidum 4013.
Synthesis, characterization and drug release of biocompatible/biodegradable non-toxic poly(urethane urea)s based on poly(epsilon-caprolactone)s and lysine-based diisocyanate.
Influence of modified atmosphere packaging on volatile compounds and physicochemical and antioxidant attributes of fresh-cut pineapple (Ananas comosus).
Evaluation of antifouling activity of eight commercially available organic chemicals against the early foulers marine bacteria and Ulva spores.
Performance of mice in discrimination of liquor odors: behavioral evidence for olfactory attention.
The molecular receptive range of an olfactory receptor in vivo (Drosophila melanogaster Or22a).
Olfactory shifts parallel superspecialism for toxic fruit in Drosophila melanogaster sibling, D. sechellia.
Headspace solid phase microextraction and gas chromatography-olfactometry dilution analysis of young and aged Chinese "Yanghe Daqu" liquors.
Analysis of strawberry volatiles using comprehensive two-dimensional gas chromatography with headspace solid-phase microextraction.
Effect of fat nature and aroma compound hydrophobicity on flavor release from complex food emulsions.
Aroma extract dilution analysis of cv. Meeker (Rubus idaeus L.) red raspberries from Oregon and Washington.
Inhibition of acetate ester biosynthesis in banana (Musa sapientum L.) fruit pulp under anaerobic conditions.
On-line gas chromatography combustion/pyrolysis isotope ratio mass spectrometry (HRGC-C/P-IRMS) of pineapple (Ananas comosus L. Merr.) volatiles.
Biogenesis of volatile methyl esters in snake fruit (Salacca edulis, Reinw) cv. Pondoh.
Ion-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column with 5-methylhexanoic acid as eluent.
Volatile emissions of navel oranges as predictors of freeze damage.
Quality assessment of strawberries (Fragaria species).
Volatile compounds of selected strawberry varieties analyzed by purge-and-trap headspace GC-MS.
Dynamics of proteins in different solvent systems: analysis of essential motion in lipases.
Molecular dynamics simulations of an enzyme surrounded by vacuum, water, or a hydrophobic solvent.
Effects of n-alkanols and a methyl ester on a transient potassium (IA) current in identified neurones from Helix aspersa.
Compounds affecting mosquito oviposition: structure-activity relationships and concentration effects.
[Isolation and identification of cynanester A from Cynanchum chinense R. Br].
Studies on the efficacy of methyl esters of n-alkyl fatty acids as penetration enhancers.
Local anesthetic action of carboxylic esters: evidence for the significance of molecular volume and for the number of sites involved.
Publications by J-Stage
Biogenesis of Volatile Methyl Esters in Snake Fruit (Salacca edulis, Reinw) cv. Pondoh

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
CHEBI:View
Golm Metabolome Database:Search
HMDB (The Human Metabolome Database):HMDB35238
FooDB:FDB013896
YMDB (Yeast Metabolome Database):YMDB01333
Export Tariff Code:2915.90.5050
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 130.18698120117
Specific gravity @ 25 °C
Pounds per Gallon 7.322 to 7.397
Refractive Index 1.402 to 1.411 @ 20 °C
Boiling Point 148 to 150°C @ 760 mm Hg
Acid Value 1 max KOH/g
Vapor Pressure 3.953 mmHg @ 25 °C
Vapor Density 4.4
Flash Point TCC Value 45 °C TCC
logP (o/w) 2.314 est
Solubility
alcohol Yes
dipropylene glycol Yes
water, 1330 mg/L @ 20 °C (exp) Yes

Organoleptic Properties

Odor Type: Fruity
ethereal, fruity, pineapple, apricot, strawberry, fruit tropical fruit, banana, bacon
Odor strength medium
Substantivity < 1 hour(s) at 100.00 %
Luebke, William tgsc, (2021) At 100.00 %. ethereal fruity pineapple apricot strawberry tropical fruit banana bacon
Flavor Type: Fruity
fruity, fatty, banana, pineapple, apple, apricot, fruit tropical fruit, creamy
Luebke, William tgsc, (2021) Fruity fatty banana pineapple apple apricot tropical fruit creamy
General comment Fruity, fatty
In flavor compositions it is used for nearly all kind of fruit. Sweet fruity, pineapple, apple and apricot

Occurrences

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.
Human Experience:
4 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 745, 1982.

Dermal Toxicity:
skin-guinea pig LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 745, 1982.

Inhalation Toxicity:
inhalation-mouse LC50 14000 mg/m3/2H
"Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 82, 1982.

Safety in use information

Category:
cosmetic, 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 methyl hexanoate usage levels up to:
4.0000 % in the fragrance concentrate.
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: -20.00000
beverages(nonalcoholic): -4.10000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: --
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: -8.50000
fruit ices: -8.50000
gelatins / puddings: --
granulated sugar: --
gravies: --
hard candy: -5.30000
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 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):106-70-7
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7824
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3272
WGK Germany:1
methyl hexanoate
Chemidplus:0000106707
EPA/NOAA CAMEO:hazardous materials
RTECS:MO8401400 for cas# 106-70-7