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passiflora acetate

Chemical Structure

General Material Information

Preferred name passiflora acetate
Trivial Name S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate
Short Description passifloran (Symrise)
Formula C10 H18 O3 S
CAS Number 136954-25-1
FEMA Number 3816
Flavis Number 12.278
FDA UNII 2951Y254J9
Nikkaji Number J1.544.204B
xLogP3-AA 2.20 (est)
NMR Predictor External link
JECFA Food Flavoring 494 3-(acetylmercapto)hexyl acetate
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 136954-25-1 ; 3-ACETYLMERCAPTOHEXYL ACETATE
Synonyms
  • 3-acetyl mercaptohexyl acetate
  • 3-acetyl thiohexyl acetate
  • 3-( acetylmercapto)hexyl acetate
  • 3-acetylmercaptohexyl acetate
  • 3-( acetylsulfanyl)hexyl acetate
  • 3-acetylsulfanylhexyl acetate
  • 3-( acetylthio)hexyl acetate
  • acetylthiohexyl acetate
  • 3-acetylthiohexyl acetate
  • ethanethioic acid, S-[1-[2-(acetyloxy)ethyl]butyl] ester
  • passifloran (Symrise)
  • 3-acetylsulfanylhexyl acetate
  • S-[1-[2-(Acetyloxy)ethyl]butyl] ethanethioate

US / EU / FDA / JECFA / FEMA / Scholar / Patents

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Perfumer & Flavorists Start search
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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
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB37764
FooDB:FDB016905
Export Tariff Code:2915.39.0090
VCF-Online:VCF Volatile Compounds in Food
ChemSpider:View
FAO:3-(Acetylmercapto)hexyl acetate

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 218.31605529785
Specific gravity @ 25 °C
Pounds per Gallon 8.614 to 8.654
Refractive Index 1.4681 to 1.475 @ 20 °C
Vapor Pressure 0.002 mmHg @ 25 °C
Vapor Density 7.52
Flash Point TCC Value 125 °C TCC
logP (o/w) 2.621 est
Solubility
alcohol Yes
heptane Yes
water, 516.3 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Sulfurous
sulfurous, metallic, buchu, catty, sweet, fruity, tropical, apricot, peach, green, vegetable, onion, garlic, burnt, rubbery
General comment At 0.10 % in dipropylene glycol. sulfury metallic buchu catty sweet fruity tropical
Mosciano, Gerard P&F 25, No. 4, 71, (2000) At 0.10 %. Sulfurous, metallic, buchu-like cattiness, sweet fruity tropical with lingering apricot and peach notes. Green vegetative with onion and garlic notes. Slight burnt rubber nuances
Flavor Type: Tropical
sulfurous, juicy, tropical, fruit tropical fruit, guava, passion fruit, savory, eggy, onion cooked onion
Mosciano, Gerard P&F 25, No. 4, 71, (2000) At 0.05 - 1.00 ppm. Sulfurous, juicy, tropical fruit with fuzzy guava and passion fruit notes. Savory boiled egg and cooked onion
Useful in: fruity citrus, fruity red, fruity tropical. Sulfurous, Tropical Fruits, Passion Fruit
Used in tropical fruit flavours: mango, papaya, guava, passion fruit, peach, black currant, grapefruit, pineapple, melon, durian; and as savoury notes for chicken and turkey, onion and garlic, and low levels: 0.05 -1ppm. Tropical

Occurrences

Safety Information

Safety information

European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves 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:
flavor and 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 passiflora acetate usage levels up to:
0.0500 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.20 (μg/capita/day)
Threshold of Concern:1800 (μg/person/day)
Structure Class: I
Use levels for FEMA GRAS flavoring substances on which the FEMA Expert Panel based its judgments that the substances are generally recognized as safe (GRAS).
The Expert Panel also publishes separate extensive reviews of scientific information on all FEMA GRAS flavoring substances and can be found at FEMA Flavor Ingredient Library
publication number: 18
Click here to view publication 18
average usual ppmaverage maximum ppm
baked goods: 0.010000.10000
beverages(nonalcoholic): 0.005000.05000
beverages(alcoholic): 0.010000.10000
breakfast cereal: --
cheese: --
chewing gum: 0.050000.30000
condiments / relishes: --
confectionery froastings: 0.010000.10000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.010000.10000
fruit ices: 0.010000.10000
gelatins / puddings: 0.010000.10000
granulated sugar: --
gravies: --
hard candy: 0.010000.10000
imitation dairy: --
instant coffee / tea: 0.000100.00100
jams / jellies: --
meat products: --
milk products: 0.010000.10000
nut products: --
other grains: --
poultry: --
processed fruits: 0.010000.05000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.010000.10000
soups: --
sugar substitutes: --
sweet sauces: --

Safety references

European Food Safety Athority(EFSA):Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

European Food Safety Authority (EFSA) reference(s):

Flavouring Group Evaluation 8, Revision 1 (FGE.08Rev1): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Flavouring Group Evaluation 91 (FGE.91): Consideration of simple aliphatic and aromatic sulphides and thiols evaluated by JECFA (53rd and 68th meetings) structurally related to aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups evaluated by EFSA in FGE.08Rev1 (2009)
View page or View pdf

Flavouring Group Evaluation 08 Rev2 (FGE.08 Rev2): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 8, Revision 3 (FGE.08Rev3): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 4 (FGE.08Rev4): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 08, Revision 5 (FGE.08Rev5): Aliphatic and alicyclic mono-, di-, tri-, and polysulphides with or without additional oxygenated functional groups from chemical groups 20 and 30
View page or View pdf

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 :2733977
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:3
3-acetylsulfanylhexyl acetate
Chemidplus:0136954251