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2-methyl butyl hexanoate
hexanoic acid, 2-methylbutyl ester

Supplier Sponsors

Name:2-methylbutyl hexanoate
CAS Number: 2601-13-0Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:220-005-3
Nikkaji Web:J99.516I
CoE Number:10768
XlogP3-AA:3.70 (est)
Molecular Weight:186.29474000
Formula:C11 H22 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:
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:09.662 (Old)
DG SANTE Food Flavourings:09.662 2-methylbutyl hexanoate
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.85600 to 0.86200 @ 25.00 °C.
Pounds per Gallon - (est).: 7.123 to 7.173
Refractive Index:1.41700 to 1.42300 @ 20.00 °C.
Boiling Point: 211.00 to 213.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.158000 mm/Hg @ 25.00 °C. (est)
Flash Point: 181.00 °F. TCC ( 82.78 °C. )
logP (o/w): 4.196 (est)
Soluble in:
 alcohol
 water, 12.56 mg/L @ 25 °C (est)
Insoluble in:
 water
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(Z)-3-hexen-1-yl hexanoate
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isopropyl hexanoate
sulfuryl hexanoate
 
Organoleptic Properties:
Odor Description:ethereal
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
Advanced Biotech
2-METHYL BUTYL CAPROATE NATURAL
BOC Sciences
For experimental / research use only.
2-Methylbutyl Hexanoate
Grau Aromatics
METHYL-2-BUTYL-CAPROATE (METHYL-2-BUTYLHEXANOATE)
NI, Kosher
Inoue Perfumery
2-METHYLBUTYL HEXANOATE
M&U International
NAT. 2-METHYLBUTYL HEXANOATE
SRS Aromatics
METHYL 2 BUTYL CAPROATE
 
Safety Information:
Preferred SDS: View
 
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: flavoring agents
Recommendation for 2-methyl butyl hexanoate usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.49 (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 Substance Registry Services (TSCA):2601-13-0
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :102855
National Institute of Allergy and Infectious Diseases:Data
2-methylbutyl hexanoate
Chemidplus:0002601130
 
References:
 2-methylbutyl hexanoate
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:2601-13-0
Pubchem (cid):102855
Pubchem (sid):135057804
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
Export Tariff Code:2915.90.8000
Typical G.C.
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 heracleum paphlagonicum czeczott fruit oil turkey @ 0.10%
Data GC Search Trop Picture
 nigritella nigra
Search Trop Picture
 passion fruit
Search Trop Picture
 pear fruit
Search Trop Picture
 
Synonyms:
 hexanoic acid 2-methyl butyl ester
 hexanoic acid 2-methylbutyl ester
 hexanoic acid, 2-methylbutyl ester
2-methyl butyl caproate
 methyl-2-butyl-caproate (methyl-2-butylhexanoate)
2-methylbutyl caproate
2-methylbutyl hexanoate
 
 
Notes:
None found
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