EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

octahydrocoumarin
bicyclononalactone (IFF)

Supplier Sponsors

Name:3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
CAS Number: 4430-31-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:224-623-4
FDA UNII:H6VNF31DVW
Nikkaji Web:J38.333C
MDL:MFCD00221714
CoE Number:13161
XlogP3-AA:1.90 (est)
Molecular Weight:154.20898000
Formula:C9 H14 O2
NMR Predictor:Predict (works with chrome or firefox)
EFSA/JECFA Comments:
CASrn in Register does not specify stereoisomers. Mixture of optical isomers (diastereoisomers) (EFFA, 2010a). Composition of stereoisomeric mixture to be specified.
Category:flavor and fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
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Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
JECFA Food Flavoring:1166 octahydrocoumarin
FLAVIS Number:13.161 (Old)
DG SANTE Food Flavourings:13.161 octahydrocoumarin
FEMA Number:3791 octahydrocoumarin
FDA:No longer provide for the use of these seven synthetic flavoring substances
FDA Mainterm: OCTAHYDROCOUMARIN
 
Physical Properties:
Appearance:colorless clear liquid (est)
Assay: 99.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:1.09200 to 1.09800 @ 25.00 °C.
Pounds per Gallon - (est).: 9.087 to 9.136
Refractive Index:1.48400 to 1.49900 @ 20.00 °C.
Boiling Point: 144.00 to 146.00 °C. @ 16.00 mm Hg
Boiling Point: 293.00 to 294.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.006000 mm/Hg @ 25.00 °C. (est)
Flash Point: 305.00 °F. TCC ( 151.67 °C. )
logP (o/w): 2.520
Shelf Life: 36.00 month(s) or longer if stored properly.
Storage:store in cool, dry place in tightly sealed containers, protected from heat and light.
Soluble in:
 alcohol
 water, 3462 mg/L @ 25 °C (est)
Insoluble in:
 water
Stability:
 alcoholic fine fragrance, good
 antiperspirant, fair
 cold wave lotion, good
 deo stick
 fabric softener
 hard surface cleaner
 hypochlorite bleach, poor
 inorganic acid cleaner, good
 liquid detergent, fair
 non-discoloring
 perborate powder detergent, good
 shampoo
 soap, good
 toiletry application, good
 
Organoleptic Properties:
Odor Type: tonka
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
Substantivity:400 hour(s) at 100.00 %
sweet herbal coumarinic tonka woody
Odor Description:at 10.00 % in dipropylene glycol. sweet herbal coumarin tonka woody
Luebke, William tgsc, (1987)
Odor sample from: Takasago International Corp
sweet creamy lactonic coconut coumarinic milky creamy vanilla
Odor Description:at 1.00 %. Sweet, creamy, lactonic, coconut, coumarin, with milky and creamy vanilla nuances
Mosciano, Gerard P&F 26, No. 3, 80, (2001)
Flavor Type: coconut
lactonic coconut creamy sweet dairy vanilla coumarinic
Taste Description: at 5.00 - 10.00 ppm. Lactonic, coconut, creamy, sweet, with dairy vanilla and coumarin nuances
Mosciano, Gerard P&F 26, No. 3, 80, (2001)
Odor and/or flavor descriptions from others (if found).
Takasago
Cyclohexyl Lactone ≥98% as Cyclohexyl lactone
Odor Description:Sweet harbaceous or coumarin-like
Gives body to fruity-floral compositions. May be used in combination with coumarin and also with powdery notes.
IFF
Bicyclononalactone
Odor Description:Very useful in preparing coumarin alternatives. More stable than coumarin. It also has a very good Tonka characteristic. Almond, Vanila, Coumarin, hay, coconut note
Moellhausen
BICYCLONONALACTONE
Odor Description:sweet aromatic, lactonic; coconut- and coumarin-like; sharp, fatty, fruity
Taytonn
Bicyclononalactone
Odor Description:Almond, Coconut, Coumarin, Powder/ Powdery, Sweet, Tonka, Vanilla
Pell Wall Perfumes
Bicyclononalactone
Odor Description:Almond, Vanila, Coumarin, hay, coconut note
Also known as octahydrocoumarin, this IFF product is described by them as: “Very useful in preparing coumarin alternatives. More stable than coumarin. It also has a very good Tonka characteristic. Almond, Vanila, Coumarin, hay, coconut note”. Also easier to handle because it’s liquid rather than the crystals of coumarin.
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Azelis UK
Bicyclononalactone
Services
BOC Sciences
For experimental / research use only.
Octahydro-2H-1-benzopyran-2-one
Creatingperfume.com
Bicyclononalactone (IFF)
Odor: Sweet aromatic, lactonic, milky, coconut, coumarin like, sharp, fatty, fruity, tonka, woody,creamy vanilla nuances
Ernesto Ventós
BICYCLONONALACTONE IFF
Odor: SWEET,NUTTY, TONKA
IFF
Bicyclononalactone
Odor: Very useful in preparing coumarin alternatives. More stable than coumarin. It also has a very good Tonka characteristic. Almond, Vanila, Coumarin, hay, coconut note
Indukern F&F
OCTAHYDROCOUMARIN
Odor: SWEET, NUTTY
Kun Shan P&A
Bicyclononalactone
Lluch Essence
OCTAHYDROCOUMARIN
Moellhausen
BICYCLONONALACTONE
Odor: sweet aromatic, lactonic; coconut- and coumarin-like; sharp, fatty, fruity
Pell Wall Perfumes
Bicyclononalactone
Odor: Almond, Vanila, Coumarin, hay, coconut note
Use: Also known as octahydrocoumarin, this IFF product is described by them as: “Very useful in preparing coumarin alternatives. More stable than coumarin. It also has a very good Tonka characteristic. Almond, Vanila, Coumarin, hay, coconut note”. Also easier to handle because it’s liquid rather than the crystals of coumarin.
Penta International
OCTAHYDROCOUMARIN, Kosher
Perfumer Supply House
Bicyclononalactone (Octahydrocoumarin)
Odor: Sweet aromatic, lactonic, milky, coconut, coumarin like, sharp, fatty, fruity, tonka, woody,creamy vanilla nuances
Takasago
Cyclohexyl Lactone
≥98% as Cyclohexyl lactone
Odor: Sweet harbaceous or coumarin-like
Use: Gives body to fruity-floral compositions. May be used in combination with coumarin and also with powdery notes.
The Fragrance Museum
Taytonn
Bicyclononalactone
Odor: Almond, Coconut, Coumarin, Powder/ Powdery, Sweet, Tonka, Vanilla
The John D. Walsh Company
Bicyclononalactone
The Lermond Company
Cyclohexyl Lactone
The Perfumers Apprentice
Bicyclonona-lactone (I)
Odor: Powdery, Sweet Almond, vanilla, coumarin, hay coconut note. more stable than coumarin, with good Tonka characteristics
 
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
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
 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
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
 
References:
 3,4,4a,5,6,7,8,8a-octahydrochromen-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:4430-31-3
Pubchem (cid):20487
Pubchem (sid):134984944
 
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
FDA Everything Added to Food in the United States (EAFUS):View
HMDB (The Human Metabolome Database):HMDB37276
FooDB:FDB016294
Export Tariff Code:2932.29.6000
ChemSpider:View
 
Potential Blenders and core components note
For Odor
animal
6-
methyl quinoline
FL/FR
balsamic
pine needle absolute
FL/FR
black
poplar bud oleoresin
FL/FR
buttery
acetoin
FL/FR
acetoin dimer
FL/FR
caramellic
2-oxo
butyric acid
FL/FR
fenugreek absolute
FL/FR
immortelle absolute
FL/FR
levulinic acid
FL/FR
citrus
lime oil expressed florida
FL/FR
coconut
alpha-
angelica lactone
FL/FR
3-
butyl bicyclo[3.2.1]octan-2-one
FR
coconut decanone methyl
FR
coconut naphthalenone
FL/FR
delta-
decalactone
FL/FR
delta-2-
dodecenolactone
FL/FR
gamma-
heptalactone
FL/FR
hexahydrocoumarin
CS
delta-
nonalactone
FL/FR
delta-
octalactone
FL/FR
gamma-
octalactone
FL/FR
coumarinic
coumane
FL/FR
phthalide
FL/FR
tonka bean oleoresin
FR
tonka bean resinoid
FR
tonka furanone
FL/FR
tonka ketone
FR
tonkavert
FR
creamy
creamy lactone
FL/FR
3-
heptyl dihydro-5-methyl-2(3H)-furanone
FL/FR
delta-
tridecalactone
FL/FR
para-
vanillyl alcohol
FL/FR
veratraldehyde
FL/FR
fatty
(Z)-
dairy lactone
FL/FR
4-
methyl octanoic acid
FL/FR
fermented
butyl laevo-lactate
FL/FR
floral
para-
anisyl nitrile
FR
dihydrojasmone lactone
FL/FR
heliotropin
FL/FR
para-
methyl acetophenone
FL/FR
2-
pentyl-2-cyclohexen-1-one
FR
fruity
cherry propanol
FL/FR
epsilon-
dodecalactone
FL/FR
octyl butyrate
FL/FR
tolualdehydes (mixed o,m,p)
FL/FR
green
(Z)-4-
heptenal
FL/FR
syringaldehyde
FL/FR
hay
hay absolute
FR
herbal
immortelle flower oil
FL/FR
lactonic
jasminone
FL/FR
musty
2-
acetyl pyrrole
FL/FR
nutty
2-
acetyl-5-methyl furan
FL/FR
powdery
para-
anisyl acetate
FL/FR
spicy
(E)-
coconut decanone ethyl
FR
myrtenal
FL/FR
tonka
6-
amyl-alpha-pyrone
FL/FR
coumarin
FR
deertongue absolute
FR
deertongue concrete
FR
deertongue oleoresin
FR
(±)-
dihydromint lactone
FL/FR
flouve absolute
FR
gamma-
hexalactone
FL/FR
melilot absolute
FR
7-
methyl coumarin
CS
mint lactone
FL/FR
tonka bean absolute
FR
tonka undecanone
FR
whiskey lactone
FL/FR
vanilla
ethyl vanillin propylene glycol acetal
FL/FR
vanillin
FL/FR
vanillin propylene glycol acetal
FL/FR
vanillyl acetate
FL/FR
waxy
ethyl palmitate
FL/FR
nonanoic acid
FL/FR
octyl 2-methyl butyrate
FL/FR
phenethyl octanoate
FL/FR
tetradecanal
FL/FR
woody
santalol
FL/FR
For Flavor
No flavor group found for these
coconut naphthalenone
FL/FR
coumane
FL/FR
(S)-
dihydroactinidiolide
FL
epsilon-
dodecalactone
FL/FR
delta-2-
dodecenolactone
FL/FR
fig leaf absolute
FL
massoia bark oil
FL
melilot oleoresin
FL
pine needle absolute
FL/FR
black
poplar bud oleoresin
FL/FR
santalol
FL/FR
tonka furanone
FL/FR
(R)-
tonka furanone
FL
acidic
acidic
levulinic acid
FL/FR
animal
6-
methyl quinoline
FL/FR
brown
2-oxo
butyric acid
FL/FR
buttery
butyl laevo-lactate
FL/FR
cabbage
methyl 2-thiofuroate
FL
caramellic
fenugreek absolute
FL/FR
celery
jasminone
FL/FR
cherry
heliotropin
FL/FR
citrus
lime oil expressed florida
FL/FR
cocoa
syringaldehyde
FL/FR
coconut
delta-
decalactone
FL/FR
massoia bark oil CO2 extract
FL
(R)-
massoia lactone
FL
delta-
octalactone
FL/FR
coumarinic
phthalide
FL/FR
creamy
acetoin
FL/FR
6-
amyl-alpha-pyrone
FL/FR
alpha-
angelica lactone
FL/FR
creamy lactone
FL/FR
dihydrocoumarin
FL
gamma-
hexalactone
FL/FR
para-
methyl acetophenone
FL/FR
mint lactone
FL/FR
delta-
nonalactone
FL/FR
delta-
tridecalactone
FL/FR
para-
vanillyl alcohol
FL/FR
veratraldehyde
FL/FR
dairy
acetoin dimer
FL/FR
fatty
(Z)-
dairy lactone
FL/FR
4-
methyl octanoic acid
FL/FR
nonanoic acid
FL/FR
tetradecanal
FL/FR
fruity
para-
anisyl acetate
FL/FR
cherry propanol
FL/FR
3-
heptyl dihydro-5-methyl-2(3H)-furanone
FL/FR
phenethyl octanoate
FL/FR
tolualdehydes (mixed o,m,p)
FL/FR
green
(Z)-4-
heptenal
FL/FR
immortelle absolute
FL/FR
herbal
immortelle flower oil
FL/FR
lactonic
(±)-
dihydromint lactone
FL/FR
gamma-
heptalactone
FL/FR
gamma-
octalactone
FL/FR
minty
myrtenal
FL/FR
nutty
2-
acetyl pyrrole
FL/FR
2-
acetyl-5-methyl furan
FL/FR
powdery
powdery ketone
FL
spicy
levisticum officinale oleoresin
FL
vanilla
ethyl vanillin propylene glycol acetal
FL/FR
vanillin
FL/FR
vanillin propylene glycol acetal
FL/FR
vanillyl acetate
FL/FR
waxy
dihydrojasmone lactone
FL/FR
ethyl palmitate
FL/FR
octyl 2-methyl butyrate
FL/FR
octyl butyrate
FL/FR
woody
whiskey lactone
FL/FR
 
Potential Uses:
FRamber
FRbalsam
 chocolate cacao
FRcoconut
FRcoconut tropical coconut
FRhawthorn
FRhay new mown hay
FRherbal
FRmoss
FLnut
FRspice
FRtonka bean
FRvanilla
 warm
FRwoody
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
2H-1-benzopyran-2-one, octahydro-
2-oxabicyclo(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
 
 
Notes:
Coumarin replacer. Flavouring ingredient
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