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isoamyl 3-methyl thiopropionate

Chemical Structure

General Material Information

Preferred name isoamyl 3-methyl thiopropionate
Trivial Name Pentyl 3-(methylthio)propanoate
Short Description propanoic acid, 3-(methylthio)-, pentyl ester
Formula C9 H18 O2 S
CAS Number 93762-35-7
ECHA Number 297-748-5
FDA UNII Search
xLogP3-AA 2.50 (est)
NMR Predictor External link
Synonyms
  • iso amyl 3-(methylthio)propionate
  • iso amyl 3-methylthio propionate
  • iso amyl 3-methylthiopropionate
  • iso amyl 3-thiomethyl propionate
  • iso amyl 3-thiomethylpropionate
  • iso pentyl 3-(methyl thio) propionate
  • pentyl 3-(methylsulfanyl)propanoate
  • pentyl 3-(methylthio)propionate
  • pentyl 3-methylsulfanylpropanoate
  • propanoic acid, 3-(methylthio)-, pentyl ester
  • Pentyl 3-(methylthio)propanoate

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
Export Tariff Code:2915.50.3000
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 190.30586242676
Specific gravity @ 25 °C
Pounds per Gallon 8.096 to 8.146
Refractive Index 1.456 to 1.461 @ 20 °C
Boiling Point 126 to 129°C @ 30 mm Hg
Boiling Point 228 to 230°C @ 760 mm Hg
Vapor Pressure 0.014 mmHg @ 25 °C
Vapor Density 6.5
Flash Point TCC Value 100 °C TCC
logP (o/w) 3.166 est
Solubility
alcohol Yes
water, slightly Yes
water, 158.7 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Fruity
pineapple, fruit tropical fruit, sulfurous
General comment At 0.10 % in dipropylene glycol. pineapple tropical fruit sulfurous

Occurrences

Potential Uses

Applications
Flavoring purposes Fruit tropical fruit, Pineapple

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36/39 - Wear suitable clothing and eye/face protection.
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:
flavoring agents
Recommendation for isoamyl 3-methyl thiopropionate usage levels up to:
not for fragrance 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 :548370
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
pentyl 3-methylsulfanylpropanoate
Chemidplus:0093762357