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methyl 3-oxohexanoate
hexanoic acid, 3-oxo-, methyl ester

Supplier Sponsors

CAS Number: 30414-54-1Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:250-185-9
FDA UNII: Search
Nikkaji Web:J101.363G
MDL:MFCD00040995
XlogP3-AA:0.80 (est)
Molecular Weight:144.17024000
Formula:C7 H12 O3
NMR Predictor:Predict (works with chrome, Edge or firefox)
Category:natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
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Google Scholar: with word "odor"Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Appearance:colorless to pale yellow clear liquid (est)
Assay: 95.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: -43.00 °C. @ 760.00 mm Hg
Boiling Point: 193.00 to 194.00 °C. @ 760.00 mm Hg (est)
Boiling Point: 85.00 to 90.00 °C. @ 5.00 mm Hg
Vapor Pressure:0.475000 mmHg @ 25.00 °C. (est)
Flash Point: 164.00 °F. TCC ( 73.20 °C. ) (est)
logP (o/w): 0.877 (est)
Soluble in:
 alcohol
 water, 4.566e+004 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.
Butyrylacetic acid methyl ester 95%
Inoue Perfumery
METHYL 3-OXOHEXANOATE
Santa Cruz Biotechnology
For experimental / research use only.
Methyl 3-oxohexanoate
TCI AMERICA
For experimental / research use only.
Methyl 3-oxohexanoate
 
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:
natural substances and extractives
Recommendation for methyl 3-oxohexanoate usage levels up to:
 not for fragrance use.
 
Recommendation for methyl 3-oxohexanoate 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 :121700
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
methyl 3-oxohexanoate
Chemidplus:0030414541
 
References:
 methyl 3-oxohexanoate
NIST Chemistry WebBook:Search Inchi
Pubchem (cid):121700
Pubchem (sid):135079382
 
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
Export Tariff Code:2918.30.9000
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
 cupuassu
Search Trop Picture
 
Synonyms:
 butyrylacetic acid methyl ester
3-ketohexanoic acid methyl ester
3-oxohexanoic acid methyl ester
 hexanoic acid, 3-oxo-, methyl ester
 methyl 3-ketocaproate
 methyl 3-oxocaproate
 methyl butyryl acetate
 methyl butyrylacetate
 
 
Notes:
None found
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