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pineapple hydroxyhexanoate

Chemical Structure

General Material Information

Preferred name pineapple hydroxyhexanoate
Trivial Name Methyl 3-hydroxyhexanoate
Short Description methyl 3-hydroxyhexanoate
Formula C7 H14 O3
CAS Number 21188-58-9
FEMA Number 3508
Flavis Number 9.532
ECHA Number 244-261-0
FDA UNII 8H646ZUC4E
Nikkaji Number J140.275G
MDL MFCD00083583
COE Number 10812
xLogP3-AA 0.70 (est)
NMR Predictor External link
JECFA Food Flavoring 600 methyl 3-hydroxyhexanoate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 21188-58-9 ; METHYL 3-HYDROXYHEXANOATE
Synonyms
  • hexanoic acid, 3-hydroxy-, methyl ester
  • 3-hydroxyhexanoic acid methyl ester
  • methyl 3 hydroxy hexanoate
  • methyl 3-hydroxy hexanoate
  • methyl 3-hydroxycaproate
  • methyl 3-hydroxyhexanoate
  • methyl b-hydroxycaproate
  • methyl b-hydroxyhexanoate
  • methyl beta-hydroxycaproate
  • methyl beta-hydroxyhexanoate
  • methyl-3-hydroxyhexanoate
  • 3-Hydroxyhexanoic acid methyl ester

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

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Perfumer & Flavorists Start search
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Literature & References

Leffingwell:Chirality or Article
methyl 3-hydroxyhexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:21188-58-9
Pubchem (cid):519845
Pubchem (sid):135263323
Pherobase:View
Publications by Info
Volatile Flavor Components in Bogyojosaeng and Suhong Cultivars of Strawberry (Fragaria ananassa Duch.)

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):HMDB39407
FooDB:FDB018982
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:Methyl 3-hydroxyhexanoate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 146.18617248535
Boiling Point 220 to 221°C @ 760 mm Hg
Vapor Pressure 0.02 mmHg @ 25 °C
Flash Point TCC Value 85 °C TCC
logP (o/w) 0.607 est
Solubility
alcohol Yes
water, 5.298e+004 mg/L @ 25 °C (est) Yes
water No
fat No

Organoleptic Properties

Odor Type: Fruity
sweet, woody, ripe, fruity, pineapple, juicy, oily, fruit overripe fruit, estery, tropical
General comment At 10.00 % in dipropylene glycol. sweet woody ripe fruity pineapple juicy oily
Mosciano, Gerard P&F 21, No. 4, 51, (1996) Sweet, woody, overripe, fruity, estry and pineapple-like with woody tropical nuances
Flavor Type: Fruity
sweet, fruity, fruit overripe fruit, pineapple, tropical, woody
Mosciano, Gerard P&F 21, No. 4, 51, (1996) At 5.00 ppm. Sweet, fruity, overripe, pineapple and tropical with woody nuances

Occurrences

Potential Uses

Applications
Odor purposes Apple, Citrus, Fruit juicy fruit, Pineapple, Strawberry, Wine
Flavoring purposes Tropical
Other purposes Jam

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 38 - Irritating to skin.
R 41 - Risk of serious damage to eyes.
S 02 - Keep out of the reach of children.
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 pineapple hydroxyhexanoate usage levels up to:
4.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.85 (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: 10
Click here to view publication 10
average usual ppmaverage maximum ppm
baked goods: -5.00000
beverages(nonalcoholic): -1.00000
beverages(alcoholic): -1.00000
breakfast cereal: -5.00000
cheese: --
chewing gum: -1.00000
condiments / relishes: --
confectionery froastings: -1.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -1.00000
fruit ices: -1.00000
gelatins / puddings: -1.00000
granulated sugar: --
gravies: --
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: -1.00000
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):

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 10: Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - (Commission Regulation (EC) No 1565/2000 of 18 July 2000)
View page or View pdf

Flavouring Group Evaluation 10, Revision 1 (FGE10 Rev1)[1] - Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30 - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in Contact with Food (AFC)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):21188-58-9
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :519845
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
methyl 3-hydroxyhexanoate
Chemidplus:0021188589