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4-methyl hexanoic acid
hexanoic acid, 4-methyl-

Supplier Sponsors

CAS Number: 1561-11-1Picture of molecule3D/inchi
Other(deleted CASRN):22160-41-4
ECHA EINECS - REACH Pre-Reg:216-336-8
FDA UNII: E1R4C4A1NO
Nikkaji Web:J100.393C
MDL:MFCD00870848
XlogP3-AA:2.00 (est)
Molecular Weight:130.18698000
Formula:C7 H14 O2
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome, Edge or firefox)
EFSA/JECFA Comments:
Racemate
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
DG SANTE Food Flavourings:08.097 4-methylhexanoic acid
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Specific Gravity:0.91700 to 0.92300 @ 25.00 °C.
Pounds per Gallon - (est).: 7.630 to 7.680
Refractive Index:1.41800 to 1.42400 @ 20.00 °C.
Boiling Point: 216.00 to 218.00 °C. @ 760.00 mm Hg
Boiling Point: 109.00 to 112.00 °C. @ 15.00 mm Hg
Vapor Pressure:0.058000 mmHg @ 25.00 °C. (est)
Flash Point: 217.00 °F. TCC ( 102.78 °C. )
logP (o/w): 2.070 (est)
Soluble in:
 alcohol
 water, slightly
 water, 1776 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: sour
sour cheesy
Odor Description:at 1.00 % in propylene glycol. sour cheesy
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
4-Methylhexanoic Acid
Santa Cruz Biotechnology
For experimental / research use only.
4-Methylhexanoic Acid 97%
Sigma-Aldrich: Aldrich
For experimental / research use only.
4-Methylhexanoic acid 97%
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
C - Corrosive.
R 34 - Causes burns.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
 
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
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.73 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 1900 (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): 3.0000015.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 2.0000010.00000
Edible ices, including sherbet and sorbet (03.0): 3.0000015.00000
Processed fruit (04.1): 2.0000010.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 4.0000020.00000
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): 5.0000025.00000
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): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 4.0000020.00000
Ready-to-eat savouries (15.0): 15.0000075.00000
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 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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):1561-11-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :15271
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3265
WGK Germany:2
4-methylhexanoic acid
Chemidplus:0001561111
 
References:
Leffingwell:Chirality or Article
 4-methylhexanoic acid
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:1561-11-1
Pubchem (cid):15271
Pubchem (sid):134980696
Pherobase:View
 
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
CHEMBL:View
HMDB (The Human Metabolome Database):Search
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
 beer
Search PMC Picture
 cheese - 3.2 mg/kg
Search PMC Picture
 lamb - 0.08 mg/kg
Search PMC Picture
 mutton - 0.75 mg/kg
Search PMC Picture
 tea black tea
Search Trop Picture
 
Synonyms:
 hexanoic acid, 4-methyl-
 hexanoic acid, 4-methyl-, (±)-
4-methyl-hexanoic acid
4-methylhexanoic acid
4-methylhexanoicacid
 
 
Notes:
has been identified in the urine of children with medium-chain acyl-coa dehydrogenase (mcad) deficiency.
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