Flavor Demo Formulas |
Name: | 3,4-dimethylcyclopentane-1,2-dione |
CAS Number: | 13494-06-9 | 3D/inchi
|
Other(deleted CASRN): | 825650-60-0 |
ECHA EINECS - REACH Pre-Reg: | 236-810-8 |
FDA UNII: | 50AIF51OCI |
Nikkaji Web: | J241.145H |
MDL: | MFCD00143063 |
CoE Number: | 2234 |
XlogP3-AA: | 0.60 (est) |
Molecular Weight: | 126.15510000 |
Formula: | C7 H10 O2 |
NMR Predictor: | Predict (works with chrome, Edge or firefox) |
Name: | (3R,4R)-3,4-dimethylcyclopentane-1,2-dione |
CAS Number: | 13494-06-9 (RR) | 3D/inchi
|
FDA UNII: | Search |
XlogP3-AA: | 0.60 (est) |
Molecular Weight: | 126.15510000 |
Formula: | C7 H10 O2 |
NMR Predictor: | Predict (works with chrome, Edge or firefox) |
Name: | (3R,4S)-3,4-dimethylcyclopentane-1,2-dione |
CAS Number: | 13494-06-9 (RS) | 3D/inchi
|
FDA UNII: | Search |
XlogP3-AA: | 0.60 (est) |
Molecular Weight: | 126.15510000 |
Formula: | C7 H10 O2 |
NMR Predictor: | Predict (works with chrome, Edge or firefox) |
Name: | (3S,4R)-3,4-dimethylcyclopentane-1,2-dione |
CAS Number: | 13494-06-9 (SR) | 3D/inchi
|
FDA UNII: | Search |
XlogP3-AA: | 0.60 (est) |
Molecular Weight: | 126.15510000 |
Formula: | C7 H10 O2 |
NMR Predictor: | Predict (works with chrome, Edge or firefox) |
Name: | (3S,4S)-3,4-dimethylcyclopentane-1,2-dione |
CAS Number: | 13494-06-9 (SS) | 3D/inchi
|
FDA UNII: | Search |
XlogP3-AA: | 0.60 (est) |
Molecular Weight: | 126.15510000 |
Formula: | C7 H10 O2 |
NMR Predictor: | Predict (works with chrome, Edge or firefox) |
Category:flavor and fragrance agents
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Physical Properties:
Appearance: | white to amber crystals (est) |
Assay: | 98.00 to 100.00
|
Food Chemicals Codex Listed: | No |
Melting Point: | 68.00 to 72.00 °C. @ 760.00 mm Hg
|
Boiling Point: | 187.37 °C. @ 760.00 mm Hg (est)
|
Vapor Pressure: | 0.633000 mmHg @ 25.00 °C. (est) |
Flash Point: | > 212.00 °F. TCC ( > 100.00 °C. )
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logP (o/w): | 0.796 (est) |
Soluble in: |
| alcohol | | water, 1.211e+005 mg/L @ 25 °C (est) |
Insoluble in: |
| water |
Stability: |
| stable in most media |
Organoleptic Properties:
Odor Type: caramellic |
Odor Strength:high , recommend smelling in a 1.00 % solution or less |
Substantivity:236 hour(s) at 10.00 % in dipropylene glycol |
sweet maple caramellic sugar fenugreek licorice |
Odor Description:at 1.00 % in dipropylene glycol. sweet maple caramel sugar fenugreek licorice Luebke, William tgsc, (1988) |
Odor sample from: Pure Synthetics, Inc. |
Flavor Type: caramellic |
sweet maple fenugreek burnt caramellic sugar burnt sugar resinous phenolic |
Taste Description: sweet maple fenugreek burnt caramellic burnt sugar resinous phenolic Luebke, William tgsc, (1988) |
Odor and/or flavor descriptions from others (if found). |
Cosmetic Information:
Suppliers:
Anhui Haibei |
3,4-Dimethyl-2-hydroxy-2-cyclopenten-1-one
|
Aromiens International |
Caramel Pentadione
|
Beijing Lys Chemicals |
3,4-Dimethyl-1,2-cyclopentadione
|
BOC Sciences |
For experimental / research use only. |
3,4-Dimethyl-1,2-Cyclopentanedione
|
Carbosynth |
For experimental / research use only. |
3,4-Dimethyl-1,2-cyclopentanedione
|
Ernesto Ventós |
3,4-DIMETHYL-1,2-CYCLOPENTADIONE
Odor: MAPLE,WALNUT,SWEET,CARAMEL,LICORICE |
Indukern F&F |
METHYL CORYLONE
Odor: SWEET, MAPLE, CARAMEL |
Lluch Essence |
3,4-DIMETHYL 1,2-CICLOPENTADIONE
|
M&U International |
3,4-DIMETHYL-2-HYDROXY-2-CYCLOPENTENYL-1-ONE, Kosher
|
Moellhausen |
CARAMEL PENTADIONE
|
Penta International |
3,4-DIMETHYL-1,2-CYCLOPENTADIONE NATURAL 1% IN ETHYL ALCOHOL
|
Penta International |
3,4-DIMETHYL-1,2-CYCLOPENTADIONE NATURAL 1% IN P.G.
|
Penta International |
3,4-DIMETHYL-1,2-CYCLOPENTADIONE NATURAL 1% IN TRIACETIN
|
Penta International |
3,4-DIMETHYL-1,2-CYCLOPENTADIONE NATURAL 5% IN ETHYL ALCOHOL
|
Penta International |
3,4-DIMETHYL-1,2-CYCLOPENTADIONE NATURAL 5% IN TRIACETIN
|
Penta International |
3,4-DIMETHYL-1,2-CYCLOPENTADIONE
|
R C Treatt & Co Ltd |
3,4-Dimethyl-1,2-cyclopentadione
Halal, Kosher |
Santa Cruz Biotechnology |
For experimental / research use only. |
3,4-Dimethyl-1,2-cyclopentanedione
|
Sigma-Aldrich |
3,4-Dimethyl-1,2-cyclopentadione, ≥97%, FG
Odor: anise; herbaceous |
Certified Food Grade Products |
Sunaux International |
3,4-Dimethyl-2-hydroxy-2-cyclopentenyl-1-one
|
Synerzine |
3,4-Dimethyl-1,2-cyclopentadione
|
TCI AMERICA |
For experimental / research use only. |
3,4-Dimethyl-1,2-cyclopentanedione >98.0%(T)
|
Tianjin Danjun International |
3,4-Dimethyl-1,2-cyclopentadione
|
United International |
3,4-Dimethyl-2-Hydroxy-2-Cyclopentenyl-1-One
|
Vigon International |
Dimethyl-3,4 1,2-Cyclopentadione (Methyl Corylone)
Odor: Sweet,Brown,Maple |
WholeChem |
3,4-Dimethyl-1,2-cyclopentadione
|
Safety Information:
Preferred SDS: View |
European information : |
Most important hazard(s): | Xn - Harmful. |
R 22 - Harmful if swallowed. R 36/37/38 - Irritating to eyes, respiratory system, and skin. 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 36/37/39 - Wear suitable clothing, 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 caramel pentadione usage levels up to: | | 1.0000 % in the fragrance concentrate.
|
|
Maximised Survey-derived Daily Intakes (MSDI-EU): | 30.00 (μg/capita/day) |
Maximised Survey-derived Daily Intakes (MSDI-USA): | 2.00 (μg/capita/day) |
Structure Class: | II |
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: 5 |
Click here to view publication 5 |
| average usual ppm | average maximum ppm |
baked goods: | - | - |
beverages(nonalcoholic): | - | - |
beverages(alcoholic): | - | - |
breakfast cereal: | - | - |
cheese: | - | - |
chewing gum: | - | 1.90000 |
condiments / relishes: | - | - |
confectionery froastings: | - | - |
egg products: | - | - |
fats / oils: | - | - |
fish products: | - | 3.50000 |
frozen dairy: | - | 0.30000 |
fruit ices: | - | 0.30000 |
gelatins / puddings: | - | - |
granulated sugar: | - | - |
gravies: | - | - |
hard candy: | - | 4.00000 |
imitation dairy: | - | - |
instant coffee / tea: | - | - |
jams / jellies: | - | - |
meat products: | - | - |
milk products: | - | - |
nut products: | - | - |
other grains: | - | - |
poultry: | - | - |
processed fruits: | - | - |
processed vegetables: | - | - |
reconstituted vegetables: | - | - |
seasonings / flavors: | - | - |
snack foods: | - | - |
soft candy: | - | - |
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...
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European Food Safety Authority (EFSA) reference(s):
|
Flavouring Group Evaluation 213: alpha,beta-Unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf
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Scientific Opinion on Flavouring Group Evaluation 213, Revision 2 (FGE.213Rev2): Consideration of genotoxic potential for a,�-unsaturated alicyclic ketones and precursors from chemical subgroup 2.7 of FGE.19 View page or View pdf
|
Safety and efficacy of secondary aliphatic saturated or unsaturated alcohols, ketones, ketals and esters with a second secondary or tertiary oxygenated functional group belonging to chemical group 10 when used as flavourings for all animal species View page or View pdf
|
EPI System: View |
AIDS Citations:Search |
Cancer Citations:Search |
Toxicology Citations:Search |
EPA Substance Registry Services (TSCA):13494-06-9 |
EPA ACToR:Toxicology Data |
EPA Substance Registry Services (SRS):Registry |
Laboratory Chemical Safety Summary :61633 |
National Institute of Allergy and Infectious Diseases:Data |
WGK Germany:3 |
3,4-dimethylcyclopentane-1,2-dione |
Chemidplus:0013494069 |
(3R,4R)-3,4-dimethylcyclopentane-1,2-dione |
(3R,4S)-3,4-dimethylcyclopentane-1,2-dione |
(3S,4R)-3,4-dimethylcyclopentane-1,2-dione |
(3S,4S)-3,4-dimethylcyclopentane-1,2-dione |
References:
| 3,4-dimethylcyclopentane-1,2-dione |
NIST Chemistry WebBook: | Search Inchi |
Canada Domestic Sub. List: | 13494-06-9 |
Pubchem (cid): | 61633 |
Pubchem (sid): | 135017184 |
| (3R,4R)-3,4-dimethylcyclopentane-1,2-dione |
NIST Chemistry WebBook: | Search Inchi |
Canada Domestic Sub. List: | 13494-06-9 |
Pubchem (cid): | 6997363 |
Pubchem (sid): | 43599222 |
| (3R,4S)-3,4-dimethylcyclopentane-1,2-dione |
NIST Chemistry WebBook: | Search Inchi |
Canada Domestic Sub. List: | 13494-06-9 |
Pubchem (cid): | 6997362 |
Pubchem (sid): | 43599221 |
| (3S,4R)-3,4-dimethylcyclopentane-1,2-dione |
NIST Chemistry WebBook: | Search Inchi |
Canada Domestic Sub. List: | 13494-06-9 |
Pubchem (cid): | 6997365 |
Pubchem (sid): | 43599224 |
| (3S,4S)-3,4-dimethylcyclopentane-1,2-dione |
NIST Chemistry WebBook: | Search Inchi |
Canada Domestic Sub. List: | 13494-06-9 |
Pubchem (cid): | 6997364 |
Pubchem (sid): | 43599223 |
Other Information:
Potential Blenders and core components note
For Odor |
acidic |
cyclohexyl acetic acid FL/FR |
amber |
ambroxan FL/FR |
balsamic |
2- acetyl furan FL/FR |
benzyl salicylate FL/FR |
fir balsam absolute FR |
myrrh oil FL/FR |
3- phenyl propyl alcohol FL/FR |
berry |
raspberry ketone FL/FR |
bready |
coffee furanone FL/FR |
buttery |
acetoin FL/FR |
acetyl propionyl FL/FR |
3,4- hexane dione FL/FR |
caramellic |
2-oxo butyric acid FL/FR |
caramel furanone solution FL/FR |
cyclotene FL/FR |
cyclotene hydrate FL/FR |
alpha,alpha- dimethyl anisyl acetone FL/FR |
ethyl 2-hydroxy-2-methyl butyrate FL/FR |
ethyl cyclopentenolone FL/FR |
ethyl furaneol FL/FR |
ethyl maltol FL/FR |
5- ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one FL/FR |
fenugreek absolute FL/FR |
fenugreek oleoresin FL/FR |
geranyl crotonate FR |
immortelle absolute FL/FR |
levulinic acid FL/FR |
maltol FL/FR |
maltyl isobutyrate FL/FR |
maltyl propionate FL/FR |
maple furanone FL/FR |
menthone lactone FL/FR |
mesitene lactone FR |
5- methyl furfural FL/FR |
rosefuran FL/FR |
shoyu furanone FL/FR |
strawberry furanone FL/FR |
toffee furanone FL/FR |
chocolate |
2,4,5- trimethyl thiazole FL/FR |
citrus |
blood orange oil italy FL/FR |
coconut |
gamma- heptalactone FL/FR |
gamma- octalactone FL/FR |
coumarinic |
tonka bean resinoid FR |
creamy |
gamma- butyrolactone FL/FR |
ethereal |
ethyl 4-pentenoate FL/FR |
ethyl pyruvate FL/FR |
iso valeraldehyde propylene glycol acetal FL/FR |
fermented |
ethyl (E)-2-crotonate FL/FR |
floral |
ethyl phenyl acetate FL/FR |
floral pyranol FR |
heliotropin FL/FR |
heliotropyl acetone FL/FR |
alpha- hexyl cinnamaldehyde FL/FR |
methyl dihydrojasmonate FL/FR |
mimosa absolute france FL/FR |
nerolidol FL/FR |
ocean propanal FL/FR |
fruity |
beta- damascone FL/FR |
date fragrance FR |
gamma- decalactone FL/FR |
(E)- ethyl tiglate FL/FR |
osmanthus flower absolute FL/FR |
tetrahydrofurfuryl acetate FL/FR |
gamma- undecalactone (aldehyde C-14 (so-called)) FL/FR |
green |
iso amyl 3-(2-furan) propionate FL/FR |
methyl octine carbonate FL/FR |
(E,Z)-2,6- nonadien-1-ol FL/FR |
violet leaf absolute FL/FR |
hay |
beeswax absolute FL/FR |
herbal |
butyl levulinate FL/FR |
3- propylidene phthalide FL/FR |
honey |
methyl phenyl acetate FL/FR |
melon |
melon heptenal FL/FR |
(Z)-6- nonenal FL/FR |
moldy |
strawberry furanone methyl ether FL/FR |
mossy |
veramoss (IFF) FR |
musty |
3- acetyl-2,5-dimethyl furan FL/FR |
nutty |
2- acetyl-3,5(or 6)-dimethyl pyrazine FL/FR |
1,2- cyclohexane dione FL/FR |
2,3- dimethyl pyrazine FL/FR |
nutty cyclohexenone FL/FR |
phenolic |
4- methyl-2,6-dimethoxyphenol FL/FR |
popcorn |
2- acetyl pyrazine FL/FR |
2- acetyl pyridine FL/FR |
powdery |
para- anisyl acetate FL/FR |
roasted |
fenugreek resinoid FL/FR |
spicy |
cassia bark oil china FL/FR |
black currant bud absolute FL/FR |
iso eugenyl acetate FL/FR |
(E)- tiglic acid FL/FR |
sugar |
cotton candy fragrance FR |
sweet |
2- hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one FL/FR |
vanilla oleoresin bali FL/FR |
tonka |
tonka bean absolute FR |
vanilla |
ethyl vanillin FL/FR |
vanillin FL/FR |
vanillyl isobutyrate FL/FR |
vegetable |
tetrahydrofurfuryl alcohol FL/FR |
woody |
santall FR |
For Flavor |
No flavor group found for these |
2- acetyl-3,4,5,6-tetrahydropyridine FL |
allyl 2-furoate FL |
benzyl disulfide FL |
1,2- cyclohexane dione FL/FR |
2,5- diethyl tetrahydrofuran FL |
alpha,alpha- dimethyl anisyl acetone FL/FR |
ethyl 2-hydroxy-2-methyl butyrate FL/FR |
ethyl 4-pentenoate FL/FR |
5- ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-one FL/FR |
furfuryl acetone FL |
2- hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one FL/FR |
menthone lactone FL/FR |
rosefuran FL/FR |
|
iso amyl 3-(2-furan) propionate FL/FR |
beta- damascone FL/FR |
acidic |
acidic |
levulinic acid FL/FR |
apple |
(E,Z)-2,6- nonadien-1-ol FL/FR |
balsamic |
benzyl salicylate FL/FR |
myrrh oil FL/FR |
berry |
heliotropyl acetone FL/FR |
raspberry ketone FL/FR |
bready |
mango furanone FL |
brown |
beeswax absolute FL/FR |
2-oxo butyric acid FL/FR |
fenugreek oleoresin FL/FR |
5- methyl furfural FL/FR |
tetrahydrofurfuryl acetate FL/FR |
(E)- tiglic acid FL/FR |
burnt |
furfuryl alcohol FL |
buttery |
butter maple flavor FL |
diacetyl FL |
3,4- hexane dione FL/FR |
caramellic |
caramel dione FL |
caramel furanone FL |
caramel furanone solution FL/FR |
cyclotene FL/FR |
cyclotene hydrate FL/FR |
ethyl furaneol FL/FR |
ethyl maltol FL/FR |
5- ethyl-3,4,5,6-tetramethyl cyclohexen-2-one FL |
fenugreek absolute FL/FR |
fenugreek resinoid FL/FR |
honey maple flavor FL |
lucuma flavor FL |
maltol FL/FR |
maltyl propionate FL/FR |
maple furanone FL/FR |
3- methyl butyl 2-furyl butyrate FL |
shoyu furanone FL/FR |
strawberry furanone FL/FR |
toffee furanone FL/FR |
cherry |
heliotropin FL/FR |
citrus |
blood orange oil italy FL/FR |
coffee |
roasted coffee bean concentrate FL |
coffee flavor FL |
2- thiophene thiol FL |
corn |
2- acetyl pyridine FL/FR |
2- acetyl-2-thiazoline FL |
creamy |
acetoin FL/FR |
gamma- undecalactone (aldehyde C-14 (so-called)) FL/FR |
fatty |
(E,E)-2,4- undecadienal FL |
2,4- undecadienal FL |
floral |
methyl dihydrojasmonate FL/FR |
methyl phenyl acetate FL/FR |
ocean propanal FL/FR |
fruity |
para- anisyl acetate FL/FR |
date flavor FL |
gamma- decalactone FL/FR |
(E)- ethyl tiglate FL/FR |
furfuryl valerate FL |
osmanthus flower absolute FL/FR |
2- pentanoyl furan FL |
iso valeraldehyde propylene glycol acetal FL/FR |
green |
immortelle absolute FL/FR |
melon heptenal FL/FR |
methyl octine carbonate FL/FR |
nerolidol FL/FR |
(Z)-6- nonenal FL/FR |
3- propylidene phthalide FL/FR |
violet leaf absolute FL/FR |
herbal |
butyl levulinate FL/FR |
5- hydroxymethyl furfural FL |
honey |
ethyl phenyl acetate FL/FR |
jammy |
ethyl cyclopentenolone FL/FR |
maltyl isobutyrate FL/FR |
lactonic |
gamma- heptalactone FL/FR |
gamma- octalactone FL/FR |
meaty |
2- mercaptomethyl pyrazine FL |
milky |
gamma- butyrolactone FL/FR |
moldy |
strawberry furanone methyl ether FL/FR |
musty |
ethyl (E)-2-crotonate FL/FR |
nutty |
2- acetyl furan FL/FR |
3- acetyl-2,5-dimethyl furan FL/FR |
2- acetyl-3,5(or 6)-dimethyl pyrazine FL/FR |
coffee furanone FL/FR |
2,3- dimethyl pyrazine FL/FR |
nutty cyclohexenone FL/FR |
peanut oxazole FL |
tetrahydrofurfuryl alcohol FL/FR |
2,4,5- trimethyl thiazole FL/FR |
phenolic |
4- methyl-2,6-dimethoxyphenol FL/FR |
praline |
praline flavor FL |
roasted |
2- acetyl pyrazine FL/FR |
rummy |
ethyl pyruvate FL/FR |
spicy |
cassia bark oil china FL/FR |
black currant bud absolute FL/FR |
iso eugenyl acetate FL/FR |
3- phenyl propyl alcohol FL/FR |
sugar |
cotton candy flavor FL |
sweet |
cyclohexyl acetic acid FL/FR |
dextro- sorbitol FL |
vanilla oleoresin bali FL/FR |
toasted |
acetyl propionyl FL/FR |
vanilla |
ethyl vanillin FL/FR |
vanillin FL/FR |
vanillyl isobutyrate FL/FR |
waxy |
furfuryl octanoate FL |
alpha- hexyl cinnamaldehyde FL/FR |
mimosa absolute france FL/FR |
woody |
ambroxan FL/FR |
Potential Uses:
Occurrence (nature, food, other): note
Synonyms:
| caramel pentadione | 1,2- | cyclopentanedione, 3,4-dimethyl- | 3,4- | dimethyl cyclopentane-1,2-dione | 3,4- | dimethyl-1,2-cyclo-pentanedione | 3,4- | dimethyl-1,2-cyclopentadione | 3,4- | dimethyl-1,2-cyclopentadione natural 1% in ethyl alcohol | 3,4- | dimethyl-1,2-cyclopentadione natural 5% in ethyl alcohol | 3,4- | dimethyl-1,2-cyclopentane dione | 3,4- | dimethyl-1,2-cyclopentanedione | 3,4- | dimethyl-2-hydroxy-2-cyclopentenyl-1-one | | dimethyl-3 4 1 2-cyclopentadione | 3,4- | dimethylcyclopentan-1,2-dione | 3,4- | dimethylcyclopentane-1,2-dione | | methyl corylone (Givaudan) |
Articles:
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