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heptyl hexanoate
hexanoic acid, heptyl ester

Supplier Sponsors

Name:heptyl hexanoate
CAS Number: 6976-72-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:230-239-8
Nikkaji Web:J115.075H
CoE Number:10666
XlogP3-AA:4.90 (est)
Molecular Weight:214.34862000
Formula:C13 H26 O2
NMR Predictor:Predict (works with chrome or firefox)
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
FLAVIS Number:09.390 (Old)
DG SANTE Food Flavourings:09.390 heptyl hexanoate
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.85900 to 0.86500 @ 25.00 °C.
Pounds per Gallon - (est).: 7.148 to 7.198
Refractive Index:1.42100 to 1.42700 @ 20.00 °C.
Melting Point: -34.40 °C. @ 760.00 mm Hg
Boiling Point: 259.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.014000 mm/Hg @ 25.00 °C. (est)
Flash Point: 229.00 °F. TCC ( 109.44 °C. )
logP (o/w): 5.371 (est)
Soluble in:
 alcohol
 water, 1.132 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items:note
allyl hexanoate
allyl thiohexanoate
amyl hexanoate
isoamyl hexanoate
para-anisyl hexanoate
benzyl hexanoate
butyl hexanoate
isobutyl hexanoate
sec-butyl hexanoate
cinnamyl hexanoate
citronellyl hexanoate
meta-cresyl hexanoate
para-cresyl hexanoate
cyclohexyl hexanoate
decyl hexanoate
dimethyl benzyl carbinyl hexanoate
ethyl 2-acetyl hexanoate
ethyl hexanoate
furfuryl hexanoate
geranyl hexanoate
sec-heptyl hexanoate
(E)-3-hexen-1-yl hexanoate
(E)-2-hexen-1-yl hexanoate
(Z)-3-hexen-1-yl hexanoate
hexyl hexanoate
linalyl hexanoate
menthyl hexanoate
3-mercaptohexyl hexanoate
2-methyl butyl hexanoate
methyl hexanoate
methyl thiohexanoate
neryl hexanoate
octyl hexanoate
(Z)-2-penten-1-yl hexanoate
phenethyl hexanoate
3-phenyl propyl hexanoate
prenyl hexanoate
propyl hexanoate
isopropyl hexanoate
sulfuryl hexanoate
 
Organoleptic Properties:
Odor Type: green
Odor Strength:medium
green sappy
Odor Description:at 100.00 %. damp green sappy freshly bruised mallow or dock leaves
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
N-Heptyl Hexanoate
Inoue Perfumery
HEPTYL HEXANOATE
Penta International
HEPTYL CAPROATE, Kosher
Synerzine
Heptyl Caproate
 
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
Recommendation for heptyl hexanoate usage levels up to:
  5.0000 % in the fragrance concentrate.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.024 (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
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
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :81464
National Institute of Allergy and Infectious Diseases:Data
heptyl hexanoate
Chemidplus:0006976723
 
References:
 heptyl hexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:6976-72-3
Pubchem (cid):81464
Pubchem (sid):135038736
Pherobase:View
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (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
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
For Odor
amber
acetoxymethyl isolongifolene
FR
formoxymethyl isolongifolene
FR
hydroxymethyl isolongifolene 50% in dpg
FR
balsamic
propyl cinnamate
FL/FR
tetrahydrofurfuryl cinnamate
FL/FR
clean
clean nitrile
FR
floral
anisyl propanal / methyl anthranilate schiff's base
FR
dimethyl benzyl carbinol
FL/FR
2,4-
dimethyl cyclohexyl methyl acetate
FR
ethyl linalool
FR
ocean propanal / methyl anthranilate schiff's base
FR
bitter
orangeflower absolute morocco
FL/FR
petitgrain oil paraguay
FL/FR
phenyl acetaldehyde diisobutyl acetal
FL/FR
iso
propyl phenyl acetate
FL/FR
rose absolute (rosa damascena) bulgaria
FL/FR
laevo-
rose oxide
FL/FR
green
2-iso
butyl thiazole
FL/FR
cumin acetaldehyde
FL/FR
homo
cuminic aldehyde
FR
diphenyl methane
FL/FR
3-
hexenal
FL/FR
3,6-
ivy carbaldehyde
FL/FR
ivy carbaldehyde
FL/FR
2,4-
ivy carbaldehyde
FL/FR
3,5-
ivy carbaldehyde
FL/FR
ivy dioxolane
FR
leafy oxime
FR
magnolia flower oil
FL/FR
narcissus flower absolute
FR
phenethyl acetal
FR
phenoxyacetaldehyde 50% in benzyl alcohol
FR
3-
phenyl propionaldehyde
FL/FR
iso
propyl quinoline
FR
herbal
clary acetate
FR
clary propyl acetate
FR
clary sage resin america
FR
costmary oil (chrysanthemum balsamita)
FR
herbal carene
FR
ocimene oxirane
FR
theaspirane
FL/FR
waxy
allyl nonanoate
FL/FR
For Flavor
No flavor group found for these
ivy carbaldehyde
FL/FR
3,5-
ivy carbaldehyde
FL/FR
magnolia flower oil
FL/FR
rose absolute (rosa damascena) bulgaria
FL/FR
tetrahydrofurfuryl cinnamate
FL/FR
cooling
cooling
theaspirane
FL/FR
floral
bitter
orangeflower absolute morocco
FL/FR
laevo-
rose oxide
FL/FR
fruity
propyl cinnamate
FL/FR
green
2-iso
butyl thiazole
FL/FR
cumin acetaldehyde
FL/FR
diphenyl methane
FL/FR
3-
hexenal
FL/FR
3,6-
ivy carbaldehyde
FL/FR
2,4-
ivy carbaldehyde
FL/FR
phenyl acetaldehyde diisobutyl acetal
FL/FR
3-
phenyl propionaldehyde
FL/FR
herbal
petitgrain oil paraguay
FL/FR
honey
iso
propyl phenyl acetate
FL/FR
medicinal
dimethyl benzyl carbinol
FL/FR
waxy
allyl nonanoate
FL/FR
 
Potential Uses:
FRgreen
 mallow
 sap
 
Occurrence (nature, food, other):note
 apple fruit
Search PMC Picture
 heracleum candolleanum rhizome oil india @ 7.90%
Data GC Search Trop Picture
 passion fruit
Search Trop Picture
 wine white wine
Search Picture
 
Synonyms:
 caproic acid, heptyl ester
 heptyl caproate
N-heptyl hexanoate
 hexanoic acid heptyl ester
 hexanoic acid, heptyl ester
 
 
Notes:
None found
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