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isoambrettolide

Chemical Structure

General Material Information

Preferred name isoambrettolide
Trivial Name Oxacycloheptadec-10-en-2-one
Short Description hexadec-9-en-1,16 lactone
Formula C16 H28 O2
CAS Number 28645-51-4
FEMA Number 4145
Flavis Number 10.063
ECHA Number 249-120-7
FDA UNII 0DI2GU512F
Nikkaji Number J250.748J
xLogP3-AA 5.50 (est)
NMR Predictor External link
JECFA Food Flavoring 1991 isoambrettolide
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 28645-51-4 ; ISOAMBRETTOLIDE
Synonyms
  • delta-9-iso ambrettolic acid lactone
  • iso ambrettolide
  • ambrettolide (so called)
  • ambrettozone
  • oxa cyclo heptadec-10-en-2-one
  • (10Z)-oxa cycloheptadec-10-en-2-one
  • oxa cycloheptadec-10-en-2-one
  • (9Z)-17-oxa cycloheptadec-9-en-1-one
  • hexadec-9-en-1,16 lactone
  • 16-hydroxy-9-hexadecenoic acid omega-lactone
  • lanbrettolide
  • moschus lactone
  • scentolide
  • (9Z)-17-oxacycloheptadec-9-en-1-one
  • Oxacycloheptadec-10-en-2-one
  • 9-Hexadecenoic acid, 16-hydroxy-, ο-lactone
  • Δ9-Isoambrettolic acid, lactone
  • NSC 31697

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
FDA Substances Added to Food (formerly EAFUS):View
HMDB (The Human Metabolome Database):HMDB32340
FooDB:FDB009634
Export Tariff Code:2932.29.6000
ChemSpider:View
Wikipedia:View
FAO:Isoambrettolide

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 252.39755249023
Specific gravity @ 20 °C
Pounds per Gallon 7.906 to 7.972
Boiling Point 185 to 190°C @ 16 mm Hg
Boiling Point 307 to 308°C @ 760 mm Hg
Flash Point TCC Value 100 °C TCC
logP (o/w) 6.51
Shelf life 24 months (or longer if stored properly.)
Storage notes Store in cool, dry place in tightly sealed containers, protected from heat and light.
Solubility
alcohol Yes
water, 0.5925 mg/L @ 25 °C (est) Yes
Stability
acid cleaner Unspecified
bleach (poor) Unspecified
AP roll-on 15% (good) Unspecified
detergent perborate Unspecified
fabric softener Unspecified
cleaner liquid citric acid (good) Unspecified
cleaner APC liquid (very good) Unspecified
detergent powder conc. (good) Unspecified
non-discoloring in most media Unspecified
body lotion (good) Unspecified
shampoo/shower gel (very good) Unspecified
soap (good) Unspecified
candle Moderate

Organoleptic Properties

Odor Type: Musk
sweet, musk, ambrette, fruity, waxy, fatty
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 248 hour(s) at 100.00 %
Luebke, William tgsc, (1992) At 10.00 % in dipropylene glycol. sweet musk ambrette fruity waxy fatty
Flavor Type: Musk
musk, waxy, cloth laundered cloth, soapy, fatty, fruity, creamy
Luebke, William tgsc, (1992) Musk waxy aundered cloth soapy fatty fruity creamy
General comment Coconut creamy waxy fatty milky

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36 - Irritating to 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 - Wear suitable protective clothing.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
Skin irritation (Category 2), H315
Eye irritation (Category 2A), H319
Serious eye damage/eye irritation (Category 2A), H320
GHS Label elements, including precautionary statements
Pictogramexclamation-mark.jpg
Signal word Warning
Hazard statement(s)
H315 - Causes skin irritation
H319 - Causes serious eye irritation
H320 - Causes eye irritation
Precautionary statement(s)
P264 - Wash skin thouroughly after handling.
P280 - Wear protective gloves/protective clothing/eye protection/face protection.
P302 + P352 - IF ON SKIN: wash with plenty of soap and water.
P305 + P351 + P338 - IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P332 + P313 - IF SKIN irritation occurs: Get medical advice/attention.
P337 + P313 - IF eye irritation persists: Get medical advice/attention.
P362 - Take off contaminated clothing and wash before reuse.
Human Experience:
1 % solution: no irritation or sensitization.
Oral/Parenteral Toxicity:
oral-rat LD50 > 5000 mg/kg
Take off contaminated clothing and wash before reuse.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Take off contaminated clothing and wash before reuse.

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 isoambrettolide usage levels up to:
2.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 48.00 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI): 3900 (μg/person/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: 22
Click here to view publication 22
average usual ppmaverage maximum ppm
baked goods: 0.100001.00000
beverages(nonalcoholic): 0.050000.50000
beverages(alcoholic): 0.200002.00000
breakfast cereal: 0.100001.00000
cheese: --
chewing gum: 1.000005.00000
condiments / relishes: --
confectionery froastings: 0.200002.00000
egg products: --
fats / oils: --
fish products: --
frozen dairy: 0.100001.00000
fruit ices: 0.100002.00000
gelatins / puddings: 0.100001.00000
granulated sugar: --
gravies: --
hard candy: 0.200002.00000
imitation dairy: --
instant coffee / tea: --
jams / jellies: 0.100001.00000
meat products: --
milk products: 0.100001.00000
nut products: --
other grains: --
poultry: --
processed fruits: 0.200002.00000
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 0.200002.00000
soups: --
sugar substitutes: --
sweet sauces: 0.100001.00000
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFSA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFSA, 2002i).
Note: mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0): 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0): 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0): 10.0000050.00000
Processed fruit (04.1): 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2): --
Confectionery (05.0): 10.0000050.00000
Chewing gum (05.3): --
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0): 5.0000025.00000
Bakery wares (07.0): 10.0000050.00000
Meat and meat products, including poultry and game (08.0): 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0): 2.0000010.00000
Eggs and egg products (10.0): --
Sweeteners, including honey (11.0): --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0): 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0): 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1): 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2): 10.0000050.00000
Ready-to-eat savouries (15.0): 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0): 5.0000025.00000

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):

Scientific Opinion on Flavouring Group Evaluation 10, Revision 2 (FGE.10Rev2): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 10, Revision 3 (FGE.10Rev3): Aliphatic primary and secondary saturated and unsaturated alcohols, aldehydes, acetals, carboxylic acids and esters containing an additional oxygenated functional group and lactones from chemical groups 9, 13 and 30
View page or View pdf

EPI System: View
EPA Substance Registry Services (TSCA):28645-51-4
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :5355293
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
(9Z)-17-oxacycloheptadec-9-en-1-one
Chemidplus:0028645514