caramel pentadione
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IUPAC name :3,4-dimethylcyclopentane-1,2-dione
InChI :InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3
InChIKey :WGAVDEVFJDQIMZ-UHFFFAOYAC
SMILES :CC1CC(=O)C(=O)C1C
cas number :13494-06-9
(EINECS) number :236-810-8
fema number :3268
coe number :2234
jecfa number :420
fl. number :07.075
molar refractivity :32.73 ± 0.3 cm3
parachor :287.0 ± 6.0 cm3
index of refraction :1.450 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :1.036 ± 0.06 g/cm3
polarizability :12.97 ± 0.5 10-24cm3
XlogP : 0.40
XlogP3-AA : 0.60
molecular weight : 126.1531000 (IUPAC)
formula :C7 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(3R,4R)-3,4-dimethylcyclopentane-1,2-dione
InChI :InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5-/m1/s1
InChIKey :WGAVDEVFJDQIMZ-RFZPGFLSBV
SMILES :C[C@@H]1CC(=O)C(=O)[C@@H]1C
cas number :13494-06-9  (RR)
molar refractivity :32.73 ± 0.3 cm3
parachor :287.0 ± 6.0 cm3
index of refraction :1.450 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :1.036 ± 0.06 g/cm3
polarizability :12.97 ± 0.5 10-24cm3
XlogP : 0.40
XlogP3-AA : 0.60
molecular weight : 126.1531000 (IUPAC)
formula :C7 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(3R,4S)-3,4-dimethylcyclopentane-1,2-dione
InChI :InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5+/m0/s1
InChIKey :WGAVDEVFJDQIMZ-CRCLSJGQBU
SMILES :C[C@H]1CC(=O)C(=O)[C@@H]1C
cas number :13494-06-9  (RS)
molar refractivity :32.73 ± 0.3 cm3
parachor :287.0 ± 6.0 cm3
index of refraction :1.450 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :1.036 ± 0.06 g/cm3
polarizability :12.97 ± 0.5 10-24cm3
XlogP : 0.40
XlogP3-AA : 0.60
molecular weight : 126.1531000 (IUPAC)
formula :C7 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(3S,4R)-3,4-dimethylcyclopentane-1,2-dione
InChI :InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5+/m1/s1
InChIKey :WGAVDEVFJDQIMZ-UHNVWZDZBL
SMILES :C[C@@H]1CC(=O)C(=O)[C@H]1C
cas number :13494-06-9  (SR)
molar refractivity :32.73 ± 0.3 cm3
parachor :287.0 ± 6.0 cm3
index of refraction :1.450 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :1.036 ± 0.06 g/cm3
polarizability :12.97 ± 0.5 10-24cm3
XlogP : 0.40
XlogP3-AA : 0.60
molecular weight : 126.1531000 (IUPAC)
formula :C7 H10 O2
NMR Predictor :Predict
 
 
IUPAC name :(3S,4S)-3,4-dimethylcyclopentane-1,2-dione
InChI :InChI=1/C7H10O2/c1-4-3-6(8)7(9)5(4)2/h4-5H,3H2,1-2H3/t4-,5-/m0/s1
InChIKey :WGAVDEVFJDQIMZ-WHFBIAKZBH
SMILES :C[C@H]1CC(=O)C(=O)[C@H]1C
cas number :13494-06-9  (SS)
molar refractivity :32.73 ± 0.3 cm3
parachor :287.0 ± 6.0 cm3
index of refraction :1.450 ± 0.02
surface tension :30.9 ± 3.0 dyne/cm
density :1.036 ± 0.06 g/cm3
polarizability :12.97 ± 0.5 10-24cm3
XlogP : 0.40
XlogP3-AA : 0.60
molecular weight : 126.1531000 (IUPAC)
formula :C7 H10 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Givaudan :Methyl corylone
≥97%, NI, Kosher
Odor:  Sweet,Brown,Maple.
This chemical is commonly used to compliment brown notes in sweet and savoury flavours.
Nanjing :3,4-dimethyl-1,2-cyclopentanedione
orders in chinese.
Penta :3,4-dimethyl-1,2-cyclopentadione
SAFC Global® :3,4-Dimethyl-1,2-cyclopentadione
≥97%, Kosher, FG
Odor:  anise; herbaceous
TCI AMERICA :3,4-Dimethyl-1,2-cyclopentanedione
>98.0%(T)
Vigon :Dimethyl-3 4 1 2-Cyclopentadione Methyl Corylone
Odor:  Sweet,Brown,Maple
organoleptics :
odor type :caramellic
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		sweet maple caramel sugar fenugreek licorice
Luebke, William tgsc, (1988)
odor sample from :Pure Synthetics, Inc.
substantivity :236  Hour(s)
properties :
appearence :white to amber crystals
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 68.00 to 72.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 0.53
safety :
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.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
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
 
recommendation for caramel pentadione fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for caramel pentadione flavor usage levels up to :
  10.0000 ppm in the flavor.
safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 
3,4-dimethylcyclopentane-1,2-dione
(EINECS) number :236-810-8
chemidplus :013494069
EPA Substance Registry Services :13494-06-9
 
(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
fl. number :07.075
jecfa number :420
NIST Chemistry WebBook :4213172537
pubchem :198019
 
(3R,4R)-3,4-dimethylcyclopentane-1,2-dione
pubchem :43599222
 
(3R,4S)-3,4-dimethylcyclopentane-1,2-dione
pubchem :43599221
 
(3S,4R)-3,4-dimethylcyclopentane-1,2-dione
pubchem :43599224
 
(3S,4S)-3,4-dimethylcyclopentane-1,2-dione
pubchem :43599223
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 caramel pentadione
3,4-dimethyl cyclopentane-1,2-dione
3,4-dimethyl-1,2-cyclopentadione
3,4-dimethyl-1,2-cyclopentane dione
3,4-dimethylcyclopentane-1,2-dione
 methyl corylone
soluble in :
 alcohol
insoluble in :
 water
stability :
 stable in most media
potential blenders :    note
 acetoinFL/FR
2-acetyl furanFL/FR
 acetyl propionylFL/FR
2-acetyl pyrazineFL/FR
2-acetyl pyridineFL/FR
2-acetyl-2-thiazolineFL
3-acetyl-2,5-dimethyl furanFL/FR
2-acetyl-3,4,5,6-tetrahydropyridineFL
2-acetyl-3,5(or 6)-dimethyl pyrazineFL/FR
 allyl 2-furoateFL
 ambroxanFL/FR
isoamyl 3-(2-furan) propionateFL/FR
para-anisyl acetateFL/FR
 beeswax absoluteFL/FR
 benzyl disulfideFL
 benzyl salicylateFL/FR
 berry furanoneFL/FR
 blood orange oilFL/FR
 butyl levulinateFL/FR
2-oxobutyric acidFL
gamma-butyrolactoneFL/FR
 caramel dioneFL
 caramel furanoneFL
 cassia bark oilFL/FR
 coffee furanoneFL
 currant bud absolute blackFL/FR
 cyclohexyl acetic acidFL
beta-damasconeFL/FR
gamma-decalactoneFL/FR
 diacetylFL
2,5-diethyl tetrahydrofuranFL
alpha,alpha-dimethyl anisyl acetoneFL/FR
2,3-dimethyl pyrazineFL/FR
 ethyl (E)-crotonateFL/FR
 ethyl 2-hydroxy-2-methyl butyrateFL/FR
 ethyl 4-pentenoateFL/FR
 ethyl cyclopentenoloneFL/FR
 ethyl maltolFL/FR
 ethyl phenyl acetateFL/FR
 ethyl pyruvateFL/FR
(E)-ethyl tiglateFL/FR
 ethyl vanillinFL/FR
5-ethyl-2,3,4,5-tetramethyl-2-cyclohexen-1-oneFL/FR
5-ethyl-3,4,5,6-tetramethyl cyclohexen-2-oneFL
isoeugenyl acetateFL/FR
 fenugreek absoluteFL/FR
 fenugreek oleoresinFL
 fenugreek resinoidFL/FR
 fir balsam absoluteFR
 floral pyranolFR
 furfuryl acetoneFL
 furfuryl alcoholFL
 furfuryl octanoateFL
 furfuryl valerateFL
 geranyl crotonateFR
 heliotropinFL/FR
 heliotropyl acetoneFL/FR
gamma-heptalactoneFL/FR
3,4-hexane dioneFL/FR
alpha-hexyl cinnamaldehydeFL/FR
5-hydroxymethyl furfuralFL
 immortelle absoluteFL/FR
 ionones 
 levulinic acidFL
 maltolFL/FR
 maltyl propionateFL/FR
 mango furanoneFL
 maple furanoneFL/FR
 maple lactoneFL/FR
 melon heptenalFL/FR
 menthone lactoneFL/FR
 mesitene lactoneFR
3-methyl butyl 2-furyl butyrateFL
 methyl cyclopentenoloneFL/FR
 methyl dihydrojasmonateFL/FR
5-methyl furfuralFL/FR
 methyl octine carbonateFL/FR
 methyl phenyl acetateFL/FR
4-methyl-2,6-dimethoxyphenolFL/FR
 mimosa absoluteFL/FR
 musks 
 myrrh oilFL/FR
 nerolidolFL/FR
(E,Z)-2,6-nonadien-1-olFL/FR
(Z)-6-nonen-1-alFL/FR
 nutty cyclohexenoneFL/FR
 ocean propanalFL/FR
gamma-octalactoneFL/FR
 osmanthus absoluteFL/FR
 peanut oxazoleFL
2-pentanoyl furanFL
3-phenyl propyl alcoholFL/FR
3-propylidene phthalideFL/FR
 raspberry ketoneFL/FR
 rose oxides 
 rosefuranFL/FR
 santallFR
 shoyu furanoneFL/FR
dextro-sorbitolCS
 strawberry furanoneFL/FR
 tetrahydrofurfuryl acetateFL/FR
 tetrahydrofurfuryl alcoholFL/FR
2-thiophene thiolFL
(E)-tiglic acidFL/FR
 toffee furanoneFL/FR
 tonka bean absoluteFR
 tonka bean resinoidFR
2,4,5-trimethyl thiazoleFL/FR
(E,E)-2,4-undecadien-1-alFL
2,4-undecadien-1-alFL
gamma-undecalactoneFL/FR
isovaleraldehyde propylene glycol acetalFL/FR
 vanilla oleoresinFL/FR
 vanillinFL/FR
 vanillyl isobutyrateFL/FR
 verymossFR
 violet leaf absoluteFL/FR
potential uses :
 butterscotch
 caramel
 coffee
 fenugreek
 maple
 tobacco tabac tabaco
 toffee
 tonka
 vanilla
natural occurrence in :    note
 coffee  
 tobacco S

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