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hexyl valerate

Chemical Structure

General Material Information

Preferred name hexyl valerate
Trivial Name Hexyl valerate
Short Description valeric acid, hexyl ester
Formula C11 H22 O2
CAS Number 1117-59-5
Flavis Number 9.583
ECHA Number 214-248-4
FDA UNII 4223QQU9RL
Nikkaji Number J184.201C
Beilstein Number 1760230
MDL MFCD00053807
COE Number 10696
xLogP3-AA 3.80 (est)
NMR Predictor External link
Synonyms
  • hexyl n-valerate
  • 1-hexyl N-valerate
  • hexyl pentanoate
  • hexyl valerianate
  • hexyl-valerate
  • pentanoic acid hexyl ester
  • pentanoic acid, hexyl ester
  • valeric acid hexyl ester
  • valeric acid, hexyl ester
  • 1-Hexyl n-valerate
  • 1-Hexyl pentanoate
  • NSC 21861
  • n-Hexyl valerate

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

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Literature & References

hexyl pentanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:1117-59-5
Pubchem (cid):70694
Pubchem (sid):135028740
Pherobase:View
Publications by PubMed
Identification of potent odourants in wine and brewed coffee using gas chromatography-olfactometry and comprehensive two-dimensional gas chromatography.
The teratogenic potencies of valproic acid derivatives and their effects on biological end-points are related to changes in histone deacetylase and Erk1/2 activities.
Comparison of volatile components in Chinese traditional pickled peppers using HS-SPME-GC-MS, GC-O and multivariate analysis.
Potent neuroprotective effects of novel structural derivatives of valproic acid: potential roles of HDAC inhibition and HSP70 induction.
Toxicities of 31 volatile low molecular weight compounds against Aedes aegypti and Culex quinquefasciatus.
A sensitive liquid chromatographic method for the analysis of isovaleric and valeric acids in urine as fluorescent derivatives.
Metabolism of sameridine to monocarboxylated products by hepatocytes isolated from the male rat.
Biosynthesis of straight-chain ester volatiles in red delicious and granny smith apples using deuterium-labeled precursors.
Enhanced sensitivity to androstenone following regular exposure to pemenone.
Substrate and inhibitor specificity of mevalonate kinase determined with substrate analogues.
Stereoselective conjugation of 2-bromocarboxylic acids and their urea derivatives by rat liver glutathione transferase 12-12 and some other isoforms.
Pharmacokinetic analysis of ester prodrugs of valproic acid.
Chain length dependency of fatty acid and carbamate binding to serum albumin.
Fatty acid omega and (omega-1)-Hydroxylation in rabbit intestinal mucosa microsomes.

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
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2915.60.0000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 186.29473876953
Specific gravity @ 20 °C
Pounds per Gallon 7.164 to 7.206
Refractive Index 1.418 to 1.424 @ 20 °C
Boiling Point 226 to 227°C @ 760 mm Hg
Vapor Pressure 0.09 mmHg @ 25 °C
Flash Point TCC Value 87.78 °C TCC
logP (o/w) 4.352 est
Shelf life 12 months (or longer if stored properly.)
Storage notes Store under nitrogen.
Solubility
alcohol Yes
water, 10.87 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
oily, fruity, green, brandy
General comment Oily fruity green brandy

Occurrences

Safety Information

Safety information

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 hexyl valerate usage levels up to:
4.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.79 (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):

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

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):1117-59-5
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :70694
National Institute of Allergy and Infectious Diseases:Data
hexyl pentanoate
Chemidplus:0001117595