ethyl chrysanthemate
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IUPAC name :ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
InChI :InChI=1/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3
InChIKey :VIMXTGUGWLAOFZ-UHFFFAOYAX
SMILES :CCOC(=O)C1C(C1(C)C)C=C(C)C
cas number :97-41-6
(EINECS) number :202-579-7
beilstein number :2045740
molar refractivity :58.96 ± 0.3 cm3
parachor :482.6 ± 6.0 cm3
index of refraction :1.507 ± 0.02
surface tension :35.3 ± 3.0 dyne/cm
density :0.991 ± 0.06 g/cm3
polarizability :23.37 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 196.2860000
formula :C12 H20 O2
BioActivity Analysis :75928
 
 
IUPAC name :ethyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
InChI :InChI=1/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3/t9-,10+/m1/s1
InChIKey :VIMXTGUGWLAOFZ-ZJUUUORDBW
SMILES :CCOC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C
cas number :15543-65-4
molar refractivity :58.96 ± 0.3 cm3
parachor :482.6 ± 6.0 cm3
index of refraction :1.507 ± 0.02
surface tension :35.3 ± 3.0 dyne/cm
density :0.991 ± 0.06 g/cm3
polarizability :23.37 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 196.2860000
formula :C12 H20 O2
 
 
IUPAC name :ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
InChI :InChI=1/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3/t9-,10-/m0/s1
InChIKey :VIMXTGUGWLAOFZ-UWVGGRQHBF
SMILES :CCOC(=O)[C@@H]1[C@@H](C1(C)C)C=C(C)C
cas number :97-41-6  (RS)
molar refractivity :58.96 ± 0.3 cm3
parachor :482.6 ± 6.0 cm3
index of refraction :1.507 ± 0.02
surface tension :35.3 ± 3.0 dyne/cm
density :0.991 ± 0.06 g/cm3
polarizability :23.37 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 196.2860000
formula :C12 H20 O2
 
 
IUPAC name :ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
InChI :InChI=1/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3/t9-,10-/m1/s1
InChIKey :VIMXTGUGWLAOFZ-NXEZZACHBX
SMILES :CCOC(=O)[C@H]1[C@H](C1(C)C)C=C(C)C
cas number :97-41-6  (SR)
molar refractivity :58.96 ± 0.3 cm3
parachor :482.6 ± 6.0 cm3
index of refraction :1.507 ± 0.02
surface tension :35.3 ± 3.0 dyne/cm
density :0.991 ± 0.06 g/cm3
polarizability :23.37 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 196.2860000
formula :C12 H20 O2
 
 
IUPAC name :ethyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
InChI :InChI=1/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3/t9-,10+/m0/s1
InChIKey :VIMXTGUGWLAOFZ-VHSXEESVBQ
SMILES :CCOC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C
cas number :97-41-6  (SS)
molar refractivity :58.96 ± 0.3 cm3
parachor :482.6 ± 6.0 cm3
index of refraction :1.507 ± 0.02
surface tension :35.3 ± 3.0 dyne/cm
density :0.991 ± 0.06 g/cm3
polarizability :23.37 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 196.2860000
formula :C12 H20 O2
 
 
export tariff code :2916.20.0000
fda reg :unspecified
Suppliers :
Penta :ethyl chrysanthemate
Sigma-Aldrich-SAFC :Ethyl chrysanthemumate
≥95%, mixture of cis and trans
Odor:  herbaceous; wine-like; ethereal; sweet
organoleptics :
odor type :herbal
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  		herbal wine fruity everlasting flower chrysanthemum sweet
properties :
appearence :colorless to yellow clear liquid
assay : 95.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.90600 @ 25.00 °C.
refractive index :1.46000 @ 20.00 °C.
boiling point : 112.00 °C. @ 10.00 mm Hg
flash point : 184.00  °F.  TCC  ( 84.44 °C. )
logP (o/w) : 4.26
safety :
Oral Toxicity(LD50) :
  Oral-Rat    2600.00  mg/kg

Oral-Mouse    2600.00  mg/kg

Oral-Guineapig    1900.00  mg/kg

Dermal Toxicity(LD50) :
  Skin-Mouse  >5000.00  mg/kg

Inhalation Toxicity(LC50) :
  Inhalation-Mammal ?  >1600.00  mg/m3
  
 
safety in use :
 
recommendation for ethyl chrysanthemate usage levels up to :
  0.3000 % in the fragrance concentrate.
safety references :
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Toxicology Citations :Search
EPA GENetic TOXicology :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
(EINECS) number :202-579-7
RTECS :GZ1727000 for 97-41-6
chemidplus :000097416
EPA Substance Registry Services :97-41-6
dtp/nci :10819
 
 
 ethyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
chemidplus :015543654
EPA Substance Registry Services :15543-65-4
 ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
 ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
 ethyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
references :
 ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
NIST Chemistry WebBook :1854538985
pubchem :150393
 ethyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
pubchem :754829
 ethyl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
pubchem :35396592
 ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
pubchem :35396588
 ethyl (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
pubchem :35396590
other :
synonyms :
 chrysanthemic acid ethyl ester
 chrysanthemum monocarboxylic acid ethyl ester
2,2-dimethyl-3-(2-methyl propenyl) cyclopropane carboxylic acid ethyl ester
 ethyl 2,2-dimethyl-3-(2-methyl prop-1-enyl) cyclopropane-1-carboxylate
(E+Z)-ethyl 2,2-dimethyl-3-(2-methyl propenyl) cyclopropane carboxylate
 ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
(E+Z)-ethyl chrysanthemumate
soluble in :
 alcohol
insoluble in :
 water
(odor and/or flavor) blends with :
 acetaldehyde dipropyl acetal
 allyl nonanoate
isoamyl acetoacetate
alpha-amyl cinnamaldehyde
 amyl furoate
isoamyl heptanoate
isoamyl laurate
 amyl octanoate
isoamyl tiglate
2-amyl-5 or 6-keto-1,4-dioxane
para-anisyl propionate
 benzaldehyde dimethyl acetal
 benzyl acetone
 benzyl methyl tiglate
isobutyl acetoacetate
isobutyl alcohol
 butyl angelate
 butyl anthranilate
 butyl heptanoate
isobutyl heptanoate
 butyl hexanoate
 butyl levulinate
isobutyl methyl ketone
 butyl tiglate
 butyl undecylenate
isobutyraldehyde propylene glycol acetal
 cassis methanol
 chamomile propionate
 chamomile valerate
 chrysanthemum carbaldehyde
 chrysanthemum oxide
 cinnamyl phenyl acetate
 cuminyl acetate
neocyclocitral
 diethyl 1-malate
 diethyl laevo-tartrate
 diethyl malate
 diethyl sebacate
 dihydromyrcenol
 dimethyl anthranilate
 dimethyl benzyl carbinyl butyrate
 ethyl 3,5,5-trimethyl hexanoate
 ethyl 4-pentenoate
 ethyl aconitate
 ethyl heptanoate
 ethyl nonanoate
 ethyl octanoate
2-ethyl-4-butanol
 farnesyl acetone
 freesia heptanol
 geranyl acetoacetate
 geranyl tiglate
 green dioxolane
2-hexanol
(Z)-3-hexen-1-yl butyrate
(E)-2-hexenoic acid
 hexyl isobutyrate
 hexyl phenyl acetate
 hexyl tiglate
2,4-ivy carbaldehyde
 linalyl octanoate
para-menth-1-ene-9-ol
 menthadienyl formate
1-para-menthen-9-yl acetate
 menthone-8-thioacetate
 methyl benzyl acetate (mixed ortho-,meta-,para-)
2-methyl butyl isovalerate
 methyl decanoate
 methyl hexyl ether
 methyl hydrocinnamate
 methyl nonanoate
2-methyl-1-butanol
 myrtenyl acetate
 nonan-3-yl acetate
3-nonanone
3-octanon-1-ol
 opoponax oil
 opoponax resinoid
 orris capronate
2-pentanone
beta-sesquiphellandrene
 phenethyl senecioate
 propionaldehyde
 propyl heptanoate
 rose undecene
 rue oil
 sorbyl butyrate
 sorbyl propionate
 spathulenol
 tagete oil
 tagette carboxylate
 terpinyl cinnamate
 tricyclodecenyl propionate
 viridiflorol
(odor and/or flavor) used in :
 chrysanthemum chrysantheme
 fruit
 herbal
 immortelle helichrysum everlasting
 incense
 marigold tagete
natural occurrence in :
not found in nature



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