EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

3-methyl hexanoic acid
hexanoic acid, 3-methyl-

Supplier Sponsors

Name:3-methylhexanoic acid
CAS Number: 3780-58-3Picture of molecule3D/inchi
FDA UNII: E4GWJ09TGV
Nikkaji Web:J362.527C
Beilstein Number:1721252
XlogP3-AA:2.10 (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: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
DG SANTE Food Flavourings:08.096 3-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:0.91600 to 0.92200 @ 25.00 °C.
Pounds per Gallon - (est).: 7.622 to 7.672
Refractive Index:1.41900 to 1.42500 @ 20.00 °C.
Boiling Point: 210.00 to 212.00 °C. @ 760.00 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 and/or flavor descriptions from others (if found).
 
Cosmetic Information:
None found
 
Suppliers:
BOC Sciences
For experimental / research use only.
3-Methylhexanoic Acid
Kingchem Laboratories
3-Methylhexanoic Acid
Chemical Sources Association
Need This Item for Flavor/Food?: You can contact the Chemical Sources Association
 
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:
intraperitoneal-mouse LD > 400 mg/kg
European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 10, Pg. 453, 1975.

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
flavoring agents
Recommendation for 3-methyl hexanoic acid usage levels up to:
 not for fragrance use.
 
Maximised Survey-derived Daily Intakes (MSDI-EU): 0.24 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 2200 (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): 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): --
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
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 ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :95315
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3265
WGK Germany:2
3-methylhexanoic acid
Chemidplus:0003780583
 
References:
 3-methylhexanoic acid
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):95315
Pubchem (sid):135054541
 
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
ChemSpider:View
 
Potential Blenders and core components note
None Found
 
Potential Uses:
None Found
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
 hexanoic acid, 3-methyl-
3-methyl caproic acid
3-methylcaproic acid
3-methylhexanoic acid
3-methylhexylic acid
 

Articles:

PubMed:Gender-specific differences between the concentrations of nonvolatile (R)/(S)-3-methyl-3-sulfanylhexan-1-Ol and (R)/(S)-3-hydroxy-3-methyl-hexanoic acid odor precursors in axillary secretions.
PubMed:A broad diversity of volatile carboxylic acids, released by a bacterial aminoacylase from axilla secretions, as candidate molecules for the determination of human-body odor type.
PubMed:Identification of new odoriferous compounds in human axillary sweat.
PubMed:Finding of an isoleucine derivative of a recombinant protein for pharmaceutical use.
PubMed:A specific bacterial aminoacylase cleaves odorant precursors secreted in the human axilla.
PubMed:Existence of beta-methylnorleucine in recombinant hirudin produced by Escherichia coli.
PubMed:Mechanisms of microenvironmental pH regulation in the cuticle of Ascaris suum.
PubMed:beta-methylnorleucine, an antimetabolite produced by Serratia marcescens.
 
Notes:
None found
Please share your Comments.
Email Address:
Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) ™ Disclaimer Privacy Policy