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4-methyl valeric acid

Chemical Structure

General Material Information

Preferred name 4-methyl valeric acid
Trivial Name Isocaproic acid
Short Description 4-methylpentanoic acid
Formula C6 H12 O2
CAS Number 646-07-1
FEMA Number 3463
Flavis Number 8.057
ECHA Number 211-464-0
FDA UNII 4G4U8JA28T
Nikkaji Number J1.720E
Beilstein Number 1741912
MDL MFCD00002803
COE Number 10150
xLogP3-AA 1.40 (est)
Bio Activity Summary External link
NMR Predictor External link
JECFA Food Flavoring 264 4-methylpentanoic acid
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 646-07-1 ; 4-METHYLPENTANOIC ACID
Synonyms
  • iso butyl acetic acid
  • iso butylacetic acid
  • iso caproic acid
  • 4,4-dimethyl butanoic acid
  • 4,4-dimethylbutanoic acid
  • goat acid
  • iso hexanoic acid
  • iso hexoic acid
  • 3-methyl butane-1-carboxylic acid
  • 4-methyl pentanoic acid
  • 4-methyl valeric acid natural
  • 4-methyl-N-valeric acid
  • 3-methylbutane-1-carboxylic acid
  • 4-methylpentanoic acid
  • 4-methylvaleric acid
  • 4-methylvalericacid
  • pentanoic acid, 4-methyl-
  • valeric acid, 4-methyl-
  • 4-methylpentanoic acid
  • Isocaproic acid
  • 4-Methylvaleric acid
  • 4,4-Dimethylbutanoic acid
  • Isobutylacetic acid
  • Isohexanoic acid
  • Isohexoic acid
  • NSC 4126

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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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
FDA Substances Added to Food (formerly EAFUS):View
CHEBI:View
CHEMBL:View
Metabolomics Database:Search
HMDB (The Human Metabolome Database):HMDB00689
FooDB:FDB008206
Export Tariff Code:2915.90.1800
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex Yes
Molecular weight 116.16004180908
Specific gravity @ 25 °C
Pounds per Gallon 7.647 to 7.68
Refractive Index 1.412 to 1.417 @ 20 °C
Boiling Point 199 to 201°C @ 760 mm Hg
Boiling Point 125 to 126°C @ 50 mm Hg
Vapor Pressure 0.131 mmHg @ 25 °C
Flash Point TCC Value 97.22 °C TCC
logP (o/w) 1.56 est
Solubility
alcohol Yes
water, 5266 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Cheesy
pungent, cheesy
Odor strength medium , recommend smelling in a 1.00 % solution or less
Substantivity > 24 hour(s) at 100.00 %
General comment At 1.00 % in propylene glycol. pungent cheese

Occurrences

Potential Uses

Applications
Flavoring purposes Cheese

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
C - Corrosive.
R 21 - Harmful in contact with skin.
R 34 - Causes burns.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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:
oral-rat LD50 2050 mg/kg
Union Carbide Data Sheet. Vol. 2/4/1959

Dermal Toxicity:
skin-rabbit LD50 1050 uL/kg
Union Carbide Data Sheet. Vol. 2/4/1959

Inhalation Toxicity:
Not determined

Safety in use information

Category:
flavoring agents
Recommendation for 4-methyl valeric acid usage levels up to:
not for fragrance use.
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 9
Click here to view publication 9
average usual ppmaverage maximum ppm
baked goods: -40.00000
beverages(nonalcoholic): -10.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: -10.00000
condiments / relishes: -40.00000
confectionery froastings: -2.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: -10.00000
fruit ices: -10.00000
gelatins / puddings: --
granulated sugar: --
gravies: -20.00000
hard candy: --
imitation dairy: --
instant coffee / tea: --
jams / jellies: --
meat products: -20.00000
milk products: -40.00000
nut products: --
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: -20.00000
snack foods: --
soft candy: --
soups: -20.00000
sugar substitutes: --
sweet sauces: --

Safety references

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):646-07-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :12587
National Institute of Allergy and Infectious Diseases:Data
WISER:UN 3265
WGK Germany:3
4-methylpentanoic acid
Chemidplus:0000646071
RTECS:NR2975000 for cas# 646-07-1