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octahydrocoumarin

Chemical Structure

General Material Information

Preferred name octahydrocoumarin
Trivial Name Octahydrocoumarin
Short Description bicyclononalactone (IFF)
Formula C9 H14 O2
CAS Number 4430-31-3
FEMA Number 3791
Flavis Number 13.161
ECHA Number 224-623-4
FDA UNII H6VNF31DVW
Nikkaji Number J38.333C
MDL MFCD00221714
COE Number 13161
xLogP3-AA 1.90 (est)
NMR Predictor External link
JECFA Food Flavoring 1166 octahydrocoumarin
FDA Patent No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm 4430-31-3 ; OCTAHYDROCOUMARIN
Synonyms
  • 2H-1-benzopyran-2-one, octahydro-
  • 2-oxa bicyclo(4.4.0)decan-3-one
  • bicyclononalactone (IFF)
  • coumarin, octahydro-
  • cyclo hexyl lactone (Takasago)
  • cyclohexyl lactone (Takasago)
  • cyclohexyllactone (Takasago)
  • octahydro-(2H)-1-benzopyran-2-one
  • octahydro-1-benzopyran-2-one
  • octahydro-2H-1-benzopyran-2-one
  • octahydro-2H-chromen-2-one
  • octahydrochromen-2-one
  • 3,4,4a,5,6,7,8,8a- octahydrochromen-2-one
  • 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
  • 2H-1-Benzopyran-2-one, octahydro-
  • Cyclohexanepropionic acid, 2-hydroxy-, δ-lactone
  • Cyclohexanepropanoic acid, 2-hydroxy-, δ-lactone
  • 2-Oxabicyclo[4.4.0]decan-3-one

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):HMDB37276
FooDB:FDB016294
Export Tariff Code:2932.29.6000
ChemSpider:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 154.208984375
Specific gravity @ 25 °C
Pounds per Gallon 9.087 to 9.136
Refractive Index 1.484 to 1.499 @ 20 °C
Boiling Point 144 to 146°C @ 16 mm Hg
Boiling Point 293 to 294°C @ 760 mm Hg
Vapor Pressure 0.006 mmHg @ 25 °C
Flash Point TCC Value 151.67 °C TCC
logP (o/w) 2.52
Shelf life 36 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, 3462 mg/L @ 25 °C (est) Yes
water No
Stability
alcoholic fine fragrance Good
cold wave lotion Good
inorganic acid cleaner Good
perborate powder detergent Good
soap Good
toiletry application Good
deo stick Unspecified
fabric softener Unspecified
hard surface cleaner Unspecified
non-discoloring Unspecified
shampoo Unspecified
antiperspirant Fair
liquid detergent Fair
hypochlorite bleach Poor

Organoleptic Properties

Odor Type: Tonka
sweet, herbal, coumarinic, tonka, woody, creamy, lactonic, coconut, milky, vanilla
Odor strength medium , recommend smelling in a 10.00 % solution or less
Substantivity 400 hour(s) at 100.00 %
Luebke, William tgsc, (1987) At 10.00 % in dipropylene glycol. sweet herbal coumarin tonka woody
Mosciano, Gerard P&F 26, No. 3, 80, (2001) At 1.00 %. Sweet, creamy, lactonic, coconut, coumarin, with milky and creamy vanilla nuances
Flavor Type: Coconut
lactonic, coconut, creamy, sweet, dairy, vanilla, coumarinic
Mosciano, Gerard P&F 26, No. 3, 80, (2001) At 5.00 - 10.00 ppm. Lactonic, coconut, creamy, sweet, with dairy vanilla and coumarin nuances

Potential Uses

Applications
Odor purposes Amber, Balsam, Coconut, Coconut tropical coconut, Hawthorn, Hay new mown hay, Herbal, Moss, Spice, Tonka bean, Vanilla, Woody
Flavoring purposes Chocolate cacao, Nut
Other purposes Warm
Cosmetic purposes Perfuming agents

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 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 36 - Wear suitable protective clothing.
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:
oral-rat LD50 3900 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 781, 1982.

Dermal Toxicity:
skin-rabbit LD50 3500 mg/kg
Food and Chemical Toxicology. Vol. 20, Pg. 781, 1982.

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 octahydrocoumarin usage levels up to:
10.0000 % in the fragrance concentrate.
Maximised Survey-derived Daily Intakes (MSDI-EU): 1.30 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA): 0.07 (μg/capita/day)
Structure Class: III
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: 16
Click here to view publication 16
average usual ppmaverage maximum ppm
baked goods: 15.0000025.00000
beverages(nonalcoholic): 1.000003.00000
beverages(alcoholic): --
breakfast cereal: --
cheese: --
chewing gum: 10.0000055.00000
condiments / relishes: --
confectionery froastings: --
egg products: --
fats / oils: --
fish products: --
frozen dairy: 2.0000010.00000
fruit ices: --
gelatins / puddings: 2.0000010.00000
granulated sugar: --
gravies: --
hard candy: 2.0000020.00000
imitation dairy: 1.000005.00000
instant coffee / tea: --
jams / jellies: --
meat products: --
milk products: 1.000005.00000
nut products: 5.0000020.00000
other grains: --
poultry: --
processed fruits: --
processed vegetables: --
reconstituted vegetables: --
seasonings / flavors: --
snack foods: --
soft candy: 5.0000015.00000
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 80 (FGE.80) - Consideration of alicyclic, alicyclic-fused and aromatic-fused ring lactones evaluated by JECFA (61st meeting) structurally related to a aromatic lactone evaluated by EFSA in FGE.27 (2008)
View page or View pdf

Flavouring Group Evaluation 80, Revision 1 (FGE.80Rev1): Consideration of alicyclic, alicyclic-fused and aromatic-fused ring lactones evaluated by JECFA (61st meeting) structurally related to a aromatic lactone evaluated by EFSA in FGE.27 (2008)
View page or View pdf

Scientific Opinion on Flavouring Group Evaluation 96 (FGE.96): Consideration of 88 flavouring substances considered by EFSA for which EU production volumes / anticipated production volumes have been submitted on request by DG SANCO. Addendum to FGE. 51, 52, 53, 54, 56, 58, 61, 62, 63, 64, 68, 69, 70, 71, 73, 76, 77, 79, 80, 83, 84, 85 and 87.
View page or View pdf

EPI System: View
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):4430-31-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :20487
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
Chemidplus:0004430313
RTECS:GN8261500 for cas# 4430-31-3