2-hexyl butyrate
butanoic acid, 1-methylpentyl ester
 
Notes:
None found
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CAS Number: 6963-52-6Picture of molecule3D/inchi
Nikkaji Web: J183.068F
XlogP3-AA: 3.20 (est)
Molecular Weight: 172.26780000
Formula: C10 H20 O2
BioActivity Summary: listing
NMR Predictor: Predict (works with chrome or firefox)
Category: natural substances and extractives
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar: Search
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 194.00 to  195.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.413000 mmHg @ 25.00 °C. (est)
Flash Point: 160.00 °F. TCC ( 71.11 °C. )
logP (o/w): 3.686 (est)
Soluble in:
 alcohol
 water, 38.59 mg/L @ 25 °C (est)
Insoluble in:
 water
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Organoleptic Properties:
 
Odor Type: fruity
 
 banana  fruity  fleshy  ripe  
Odor Description:
at 100.00 %. 
banana fruity fleshy ripe
 
Odor and/or flavor descriptions from others (if found).
 
 
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Cosmetic Information:
None found
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Suppliers:
 None found
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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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined
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Safety in Use Information:
Category: natural substances and extractives
Recommendation for 2-hexyl butyrate usage levels up to:
 not for fragrance use.
 
Recommendation for 2-hexyl butyrate flavor usage levels up to:
 not for flavor use.
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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 : 243670
National Institute of Allergy and Infectious Diseases: Data
 hexan-2-yl butanoate
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References:
Leffingwell: Chirality or Article
 hexan-2-yl butanoate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 243670
Pubchem (cas): 6963-52-6
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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
VCF-Online: VCF Volatile Compounds in Food
ChemSpider: View
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Potential Blenders and core components note
 
None Found
 
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Potential Uses:
None Found
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Occurrence (nature, food, other): note
 banana fruit
Search Trop  Picture
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Synonyms:
 butanoic acid, 1-methylpentyl ester
 hexan-2-yl butanoate
2-hexanol butanoate
sec-hexyl butyrate
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