fir carboxylate
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IUPAC name :methyl 6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
InChI :InChI=1/C11H18O2/c1-11(2)6-7-4-8(9(11)5-7)10(12)13-3/h7-9H,4-6H2,1-3H3
InChIKey :ZVLGEOXMDTXXEI-UHFFFAOYAF
SMILES :CC1(CC2CC(C1C2)C(=O)OC)C
cas number :52557-97-8
(EINECS) number :258-005-0
molar refractivity :50.60 ± 0.3 cm3
parachor :427.2 ± 6.0 cm3
index of refraction :1.470 ± 0.02
surface tension :30.8 ± 3.0 dyne/cm
density :1.005 ± 0.06 g/cm3
polarizability :20.06 ± 0.5 10-24cm3
XlogP : 3.40
molecular weight : 182.2594200 (IUPAC)
formula :C11 H18 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Givaudan :Cistulate
Odor:  Pine, Citrus, Fresh
Cistulate is a Mediterranean pine ingredient with a cistus character. At levels of up to 2% Cistulate modifies and freshens the top notes particularly in herbal and pine fragrances adding diffusivity, warmth and interest.
Vigon :CISTULATE
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		natural pine fir green fruity woody
Luebke, William tgsc, (1991)
odor sample from :Quest International
substantivity :28  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.01100 @ 25.00 °C.
boiling point : 80.00 °C. @ 3.00 mm Hg
flash point : 201.00  °F.  TCC  ( 93.89 °C. )
logP (o/w) : 3.12
safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for fir carboxylate fragrance usage levels up to :
  2.0000 % in the fragrance concentrate.
recommendation for fir carboxylate flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 
methyl 6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
(EINECS) number :258-005-0
chemidplus :052557978
EPA Substance Registry Services :52557-97-8
references :
 
methyl 6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
pubchem :681112
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
RIFM :listed
FMA :listed
synonyms :
 cistulate
2,2-dimethyl bicyclo(2.2.1)heptane-3-carboxylic acid methyl ester
 fir carboxylate
 methyl 3,3-dimethyl bicyclo(2.2.1)heptane-2-carboxylate
 methyl 6,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
 methyl camphenoate
 methyl dimethyl bicycloheptane carboxylate
 methyl-2,2-dimethyl bicyclo(2.2.1)heptane-3-carboxylate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetaldehyde benzyl 2-methoxyethyl acetalFL/FR
 acetaldehyde dihexyl acetalFL/FR
 acetaldehyde methyl hexyl acetalFR
 acetoxymethyl isolongifoleneFR
 acetyl cedreneFR
 allyl amyl glycolateFR
 allyl butyrateFL/FR
 allyl tiglateFL
 amber acetateFR
 amber butanolFR
 amber caraneFR
 amber carbinolFR
 amber cyclohexanolFR
 amber dioxaneFR
 amber formateFR
 amber naphthofuranFL/FR
 amber oxepinFR
isoamyl benzoateFL/FR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehyde diethyl acetalFR
isoamyl formateFL/FR
 amyl hexanoateFL/FR
isoamyl isovalerateFL/FR
isoamyl octanoateFL/FR
 angelica seed oilFL/FR
 berry pentadienoateFL/FR
isobornyl isobutyrateFL/FR
isobornyl isovalerateFL/FR
 boronia absoluteFL/FR
 boronia butenalFR
 buchu mercaptanFL/FR
 butyl 2-methyl butyrateFL/FR
 butyl isobutyrateFL/FR
isobutyl propionateFL/FR
 campheneFL/FR
alpha-campholenic aldehydeFL/FR
alpha-cedrene epoxideFR
 cedryl formateFR
 cherry pentenoateFL/FR
 citronellyl propionateFL/FR
 cognac heptanoneFL/FR
 conifer acetateFL/FR
para-cresyl isobutyrateFL/FR
beta-cyclocitralFL/FR
2-cyclopentyl cyclopentanoneFL/FR
gamma-damasconeFR
alpha-decalactoneFR
3-decen-2-oneFL/FR
9-decenoic acidFL/FR
 diethyl malonateFL/FR
 dimethyl succinateFL/FR
6,8-dimethyl-2-nonanolFR
(E,E)-2,4-dodecadien-1-olFR
 ethyl (E)-2-hexenoateFL/FR
 ethyl (E)-2-octenoateFL
 ethyl (E)-4-decenoateFL/FR
 ethyl 2-cyclohexyl propionateFR
 ethyl 2-octenoateFL/FR
 ethyl 3-acetoxyhexanoateFL/FR
 ethyl 3,5,5-trimethyl hexanoateFR
 ethyl acetoacetateFL/FR
 ethyl levulinateFL/FR
 ethyl methyl-para-tolyl glycidateFL/FR
2-ethyl-4-butanolFL/FR
 fenchyl acetateFL/FR
 fir balsam absoluteFR
 fir needle oilFL/FR
 fir needle oil terpenelessFL/FR
 formoxymethyl isolongifoleneFR
 furfuryl propionateFL
(E)-geranyl acetoneFL/FR
 geranyl isovalerateFL/FR
 green dioxolaneFR
(E,E)-2,4-heptadien-1-olFL
 heptanal cyclic ethylene acetalFR
2-heptanolFL/FR
 heptyl isobutyrateFL/FR
 hexanal propylene glycol acetalFL/FR
2-hexen-1-alFL
(E)-2-hexen-1-al diethyl acetalFL
2-hexen-1-al diethyl acetalFL
2-hexen-1-olFL/FR
(Z)-3-hexen-1-yl (E)-2-hexenoateFL/FR
(Z)-3-hexen-1-yl 2-methyl-2-pentenoateFR
(E)-2-hexen-1-yl acetateFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
2-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl formateFL/FR
(E)-2-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl hexanoateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(Z)-3-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
1-hexen-3-yl acetate 
 hexyl (E)-2-hexenoateFL
 hexyl 2-butenoateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl isobutyrateFL/FR
 hexyl isovalerateFL/FR
 hexyl octanoateFL/FR
 hexyl pivalateFR
 hexyl propionateFL/FR
 hinoki leaf oilFR
 hydroxymethyl isolongifolene 50% in dpgFR
 juniper berry oilFL/FR
 lily propanolFR
 linalyl hexanoateFL/FR
 longifoleneFL/FR
isolongifolene ketoneFR
 mcp acetate 
 melon valerateFL/FR
2-methoxy-4-vinyl phenolFL/FR
 methyl (E)-2-hexenoateFL
 methyl (E)-3-nonenoateFL/FR
 methyl (E)-3-nonenoateFL
 methyl 2-hexenoateFL/FR
 methyl 2-undecynoateFL
 methyl 4-pentenoateFL
2-methyl butyl 2-methyl butyrateFL/FR
(E)-methyl geranateFL/FR
 methyl heptanoateFL/FR
 methyl R-3-acetoxyhexanoate 
2-methyl valeraldehydeFL
 methyl valerateFL/FR
3-methyl valeric acidFL
(E)-2-methyl-2-octen-1-alFL
2-methyl-2-octen-1-alFL
3-methyl-3-pentanolFL
 midnight passion 
 nerolidyl isobutyrateFR
(E,E)-3,5-octadien-2-oneFL
 octen-1-yl cyclopentanoneFL/FR
 octyl 2-methyl butyrateFL/FR
 octyl butyrateFL/FR
 opoponax absoluteFL/FR
 opoponax resinoidFR
 papaya isobutyrateFL/FR
(E)-2-penten-1-alFL/FR
2-pentyl furanFL/FR
 phenoxyethyl isobutyrateFL/FR
4-phenyl-2-butyl acetateFL/FR
(Z)-2-pinanolFR
 pine needle absoluteFL/FR
 pine needle oil scotch siberiaFL/FR
 pineapple heptadienone 10%FR
 pineapple pentenoateFL/FR
 prenolFL/FR
 prenyl ethyl etherFL/FR
 prenyl hexanoateFL/FR
isopropyl 2-methyl butyrateFL/FR
alpha-isopropyl phenyl acetaldehydeFL/FR
 rhubarb undecaneFR
 satinaldehydeFL/FR
 sorbyl isobutyrateFL/FR
 spruce needle absoluteFL/FR
 spruce oilFL/FR
 styrax oilFL/FR
 styrax resinoidFL
 terpinyl benzoateFR
 tetrahydrofurfuryl butyrateFL/FR
 thiogeraniolFL/FR
 tiglaldehydeFL/FR
 timber dioxolaneFR
 tobacco dodecaneFR
 tricyclodecyl acetateFR
 tropical indeneFR
 tropical thiazoleFL/FR
 violet dienyneFR
 woody acetateFR
 woody cyclohexanoneFR
 woody dioxolaneFR
 woody nonaneFR
potential uses :
 amber
 balsam
 fir
 fresh
 herbal
 natural
 pine
 sage
 woody
natural occurrence in :    note
 not found in nature  

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