heptyl 2-methyl butyrate
heptyl 2-methylbutyrate
 
Notes:
Flavouring compound [Flavornet]
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heptyl 2-methylbutanoate (Click)
CAS Number: 50862-12-9Picture of molecule
ECHA EINECS - REACH Pre-Reg: 256-811-7
Nikkaji Web: J504.903B
CoE Number: 10668
XlogP3-AA: 4.40 (est)
Molecular Weight: 200.32168000
Formula: C12 H24 O2
NMR Predictor: Predict (works with chrome or firefox)
EFSA/JECFA Comments: Racemate
Category: flavoring agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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IBM Patents: Obtain
Pubchem Patents: Search
Flavis Number: 09.387 (Old)
DG SANTE Food Flavourings: 09.387  heptyl 2-methylbutyrate
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Specific Gravity: 0.85400 to 0.86000 @  25.00 °C.
Pounds per Gallon - (est).: 7.106 to  7.156
Refractive Index: 1.41800 to 1.42400 @  20.00 °C.
Boiling Point: 231.00 to  232.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.061000 mm/Hg @ 25.00 °C. (est)
Flash Point: 201.00 °F. TCC ( 93.89 °C. )
logP (o/w): 4.775 (est)
Soluble in:
 alcohol
 water, 4.064 mg/L @ 25 °C (est)
Insoluble in:
 water
Similar Items: note
isoamyl 2-methyl butyrate
amyl 2-methyl butyrate
benzyl 2-methyl butyrate
bornyl 2-methyl butyrate
butyl 2-methyl butyrate
isobutyl 2-methyl butyrate
citronellyl 2-methyl butyrate
ethyl 2-hydroxy-2-methyl butyrate
(±)-ethyl 3-acetoxy-2-methyl butyrate
(±)-ethyl 3-hydroxy-2-methyl butyrate
ethyl 2-methyl butyrate
furfuryl 2-methyl butyrate
geranyl 2-methyl butyrate
(E)-2-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl 2-methyl butyrate
3-hexen-1-yl 2-methyl butyrate
hexyl 2-methyl butyrate
methyl 3-acetoxy-2-methyl butyrate
2-methyl butyl 2-methyl butyrate
methyl 2-methyl butyrate
octyl 2-methyl butyrate
propyl 2-methyl butyrate
isopropyl 2-methyl butyrate
propylene glycol di-2-methyl butyrate
propylene glycol mono-2-methyl butyrate
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Organoleptic Properties:
Odor Type: fruity
Odor Strength: medium
 fruity  apple  
Odor Description:
at 100.00 %. 
fruity apple
  
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
Heptyl 2-methylbutyrate
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the CSA
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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
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Safety in Use Information:
Category: flavoring agents
Recommendation for heptyl 2-methyl butyrate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.0012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 2300 (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): --
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): --
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
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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 1, Revision 1 (FGE.01Rev 1): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2 (Commission Regulation (EC) No 1565/2000 of 18 July 2000) - Scientific Opinion of the Panel on Food Additives, Flavourings, Processing Aids and Materials in contact with Food (AFC) on a request from the Commission
View page or View pdf
Flavouring Group Evaluation 01 Rev2 (FGE.01 Rev2): Branched-chain aliphatic saturated aldehydes, carboxylic acids and related esters of primary alcohols and branched-chain carboxylic acids from chemical groups 1 and 2
View page or View pdf
EPI System: View
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 546235
National Institute of Allergy and Infectious Diseases: Data
 heptyl 2-methylbutanoate
Chemidplus: 0050862129
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References:
 heptyl 2-methylbutanoate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 546235
Pubchem (sid): 135212374
Flavornet: 50862-12-9
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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
FooDB: FDB029726
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
For Odor
No odor group found for these
 zinc chelate of L-lysinate HCl 
fatty
3-decen-2-oneFL/FR
floral
alpha-damasconeFL/FR
gamma-damasconeFR
 methyl citronellateFL/FR
fruity
 amyl 2-methyl butyrateFL/FR
 amyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl valerateFL/FR
 apple ketalFL/FR
 benzyl isovalerateFL/FR
 benzyl propionateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl isovalerateFL/FR
 ethyl isovalerateFL/FR
 ethyl valerateFL/FR
 fruity ketalFL/FR
 geranyl 2-methyl butyrateFL/FR
 geranyl isovalerateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(Z)-3-hexenal dimethyl acetal 
 hexyl formateFL/FR
 methyl butyrateFL/FR
 methyl isovalerateFL/FR
 methyl valerateFL/FR
 nonyl isovalerateFL/FR
 propyl heptanoateFL/FR
isopropyl isovalerateFL/FR
 propyl isovalerateFL/FR
green
 butyl heptanoateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
(Z)-3-hexen-1-yl valerateFL/FR
(Z)-3-hexenal diethyl acetalFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
(E)-2-pentenalFL/FR
waxy
 ethyl decanoateFL/FR
woody
 marine formateFR
 
For Flavor
 
No flavor group found for these
 amyl 2-methyl butyrateFL/FR
 amyl isobutyrateFL/FR
 amyl isovalerateFL/FR
 apple ketalFL/FR
isobutyl isovalerateFL/FR
 cyclohexyl butyrateFL/FR
 fruity ketalFL/FR
 geranyl 2-methyl butyrateFL/FR
(Z)-3-hexenal diethyl acetalFL/FR
(E)-2-hexenal dimethyl acetalFL
(Z)-3-hexenal dimethyl acetal 
 hexyl formateFL/FR
 nonyl isovalerateFL/FR
isopropyl isovalerateFL/FR
 propyl isovalerateFL/FR
 zinc chelate of L-lysinate HCl 
coconut
 butyl heptanoateFL/FR
fatty
3-decen-2-oneFL/FR
floral
 methyl citronellateFL/FR
fruity
isoamyl valerateFL/FR
 benzyl isovalerateFL/FR
 benzyl propionateFL/FR
 butyl isovalerateFL/FR
 cyclohexyl isovalerateFL/FR
alpha-damasconeFL/FR
 ethyl isovalerateFL/FR
 ethyl valerateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
 methyl isovalerateFL/FR
 methyl valerateFL/FR
fusel
 methyl butyrateFL/FR
green
 geranyl isovalerateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(Z)-3-hexen-1-yl valerateFL/FR
(E)-2-hexen-1-yl valerateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
(E)-2-pentenalFL/FR
waxy
 ethyl decanoateFL/FR
 propyl heptanoateFL/FR
 
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Potential Uses:
 appleFL
 fruit 
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Occurrence (nature, food, other): note
 heracleum paphlagonicum czeczott fruit oil turkey @ <0.10%
Data  GC  Search Trop  Picture
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Synonyms:
 butanoic acid, 2-methyl-, heptyl ester
 heptyl 2-methylbutanoate
 heptyl 2-methylbutyrate
2-methyl butanoic acid heptyl ester
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Articles:
 None found yet.
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