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ethyl 3,5,5-trimethyl hexanoate

Chemical Structure

General Material Information

Preferred name ethyl 3,5,5-trimethyl hexanoate
Trivial Name Ethyl 3,5,5-trimethylhexanoate
Short Description 3,5,5-trimethyl hexanoic acid ethyl ester
Formula C11 H22 O2
CAS Number 67707-75-9
ECHA Number 266-959-4
FDA UNII Search
Nikkaji Number J333.323J
xLogP3-AA 3.50 (est)
NMR Predictor External link
Synonyms
  • ethyl 3,5,5-trimethylhexanoate
  • ethyl-3,5,5-trimethylhexanoate
  • hexanoic acid, 3,5,5-trimethyl-, ethyl ester
  • melusat
  • 3,3,5-trimethyl ethyl caproate
  • 3,3,5-trimethyl ethyl hexanoate
  • 3,5,5-trimethyl hexanoic acid ethyl ester

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
HMDB (The Human Metabolome Database):Search
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 186.29473876953
Specific gravity @ 25 °C
Pounds per Gallon
Refractive Index 1.418 to 1.422 @ 20 °C
Boiling Point 83 to 85°C @ 16 mm Hg
Vapor Pressure 0.47 mmHg @ 25 °C
Flash Point TCC Value 75 °C TCC
logP (o/w) 3.941 est
Solubility
alcohol Yes
water, 15.62 mg/L @ 25 °C (est) Yes
water No
Stability
most media Unspecified

Organoleptic Properties

Odor Type: Fruity
fruity, apple green apple, winey, yeasty, floral
Odor strength medium
Substantivity 8 hour(s) at 100.00 %
Luebke, William tgsc, (1987) At 100.00 %. fruity green apple wine yeast floral

Potential Uses

Applications
Odor purposes Apple, Floral, Fruit, Green
Flavoring purposes Yeast
Cosmetic purposes Perfuming agents

Safety Information

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:
oral-mouse LD50 5200 mg/kg
Henkel Corporation

Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in use information

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for ethyl 3,5,5-trimethyl hexanoate usage levels up to:
5.0000 % in the fragrance concentrate.
Recommendation for ethyl 3,5,5-trimethyl hexanoate flavor usage levels up to:
not for flavor use.

Safety references

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 :3017783
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:1
ethyl 3,5,5-trimethylhexanoate
Chemidplus:0067707759