isooctyl acetate
1-heptanol, 6-methyl-, acetate
 
Notes:
Fruit food flavouring. Trace component of pummelo (Citrus grandis) oil and cheese aroma
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6-methylheptyl acetate (Click)
CAS Number: 31565-19-2Picture of molecule
ECHA EINECS - REACH Pre-Reg: 250-701-2
XlogP3: 3.70 (est)
Molecular Weight: 172.26780000
Formula: C10 H20 O2
NMR Predictor: Predict (works with chrome or firefox)
Category: fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
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Physical Properties:
Appearance: colorless clear liquid (est)
Assay: 95.00 to 100.00 % 
Food Chemicals Codex Listed: No
Boiling Point: 195.00 to  196.00 °C. @ 760.00 mm Hg
Vapor Pressure: 0.413000 mm/Hg @ 25.00 °C. (est)
Flash Point: 171.00 °F. TCC ( 77.22 °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
Odor Strength: medium
 sweet  estery  fruity  
Odor Description:
at 100.00 %. 
sweet estery fruity
  
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Cosmetic Information:
None found
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Suppliers:
BOC Sciences
For experimental / research use only.
isoOctyl Acetate
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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: fragrance agents
 
Recommendation for isooctyl acetate flavor usage levels up to:
 not for flavor use.
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Safety References:
EPI System: View
EPA Substance Registry Services (TSCA): 31565-19-2
EPA ACToR: Toxicology Data
EPA Substance Registry Services (SRS): Registry
Laboratory Chemical Safety Summary : 169321
National Institute of Allergy and Infectious Diseases: Data
 6-methylheptyl acetate
Chemidplus: 0031565192
EPA/NOAA CAMEO: hazardous materials
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References:
 6-methylheptyl acetate
NIST Chemistry WebBook: Search Inchi
Pubchem (cid): 169321
Pubchem (sid): 135126435
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Other Information:
(IUPAC): Atomic Weights of the Elements 2009
(IUPAC): Atomic Weights of the Elements 2009 (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): HMDB32070
FooDB: FDB008780
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
 pummelo
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Synonyms:
 acetic acid 6-methylheptyl ester
 acetic acid isooctyl ester
 acetic acid, isooctyl ester
1-heptanol, 6-methyl-, acetate
6-methylheptyl acetate
isooctanol acetate
isooctanol, acetate
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