vanilla carboxylate
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IUPAC name :methyl cyclohexanecarboxylate
InChI :InChI=1/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKey :ZQWPRMPSCMSAJU-UHFFFAOYAU
SMILES :COC(=O)C1CCCCC1
cas number :4630-82-4
(EINECS) number :225-050-2
beilstein number :1306359
fema number :3568
coe number :11920
jecfa number :962
fl. number :09.536
molar refractivity :38.62 ± 0.3 cm3
parachor :344.3 ± 6.0 cm3
index of refraction :1.448 ± 0.02
surface tension :32.6 ± 3.0 dyne/cm
density :0.987 ± 0.06 g/cm3
polarizability :15.31 ± 0.5 10-24cm3
XlogP : 2.20
molecular weight : 142.1955600 (IUPAC)
formula :C8 H14 O2
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified
Suppliers :
Penta :methyl cyclohexane carboxylate
SAFC Global® :Methyl cyclohexanecarboxylate
≥98%
Odor:  berry; creamy
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		fruity berry estery pineapple milk
Luebke, William tgsc, (1996)
odor sample from :McCormick Flavor Division
odor description:
sweet, cooling, minty and fruity
Mosciano, Gerard P&F 18, No. 4, 51, (1993)
taste description:
at 20.00 ppm.  		Cooling, sweet, fruity and floral
Mosciano, Gerard P&F 18, No. 4, 51, (1993)
substantivity :200  Hour(s)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.99000 to 0.99900 @ 25.00 °C.
pounds per gallon - calc. : 8.238 to 8.313
refractive index :1.43900 to 1.44700 @ 20.00 °C.
boiling point : 183.00 °C. @ 760.00 mm Hg
boiling point : 57.00 °C. @ 7.00 mm Hg
acid value : 2.00  max.  KOH/g
flash point : 140.00  °F.  TCC  ( 60.00 °C. )
logP (o/w) : 2.64
safety :
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.
Oral Toxicity(LD50) : 
  Gavage-Rat   [sex: M,F]  3881.00  mg/kg
(Moran et al., 1980)

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) :0.073 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.01 (μg/capita/day)
 
recommendation for vanilla carboxylate fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for vanilla carboxylate flavor usage levels up to :
  20.0000 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
WISER :UN 3272
 
WGK Germany :2
 
 
 
 
methyl cyclohexanecarboxylate
(EINECS) number :225-050-2
RTECS :GU8599000 for cas# 4630-82-4
chemidplus :004630824
EPA Substance Registry Services :4630-82-4
references :
 
methyl cyclohexanecarboxylate
fl. number :09.536
jecfa number :962
NIST Chemistry WebBook :3582363206
pubchem :163550
Flavornet :4630-82-4
other :
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 cyclohexane carboxylic acid methyl ester
 methyl cyclohexane carboxylate
 methyl cyclohexanecarboxylate
 methyl cyclohexyl carboxylate
 methyl cyclohexyl formate
 methyl hexahydrobenzoate
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
 acetoinFL/FR
 allyl tiglateFL
 ambrette seed absoluteFL/FR
delta6-isoambrettolideFL/FR
3-benzyl-4-heptanoneFL/FR
 berry hexanoateFR
 blackberry thiophenoneFL/FR
 buchu mercaptanFL/FR
 butyl butyryl lactateFL/FR
 butyl hexanoateFL/FR
 butyl laevo-lactateFL/FR
2-butyl thiopheneFL
alpha-damasconeFL/FR
6-decenoic acidFL
 ethyl 2-hydroxy-3-methyl valerateFL/FR
 ethyl 3-oxohexanoateFL
 ethyl methyl-para-tolyl glycidateFL/FR
 ethyl palmitateFL/FR
 ethyl vanillin isobutyrateFL/FR
 furfuryl isovalerateFL
laevo-glutamineCS
 heliotropyl isobutyrateFL/FR
(Z)-3-hexen-1-yl 2-methyl butyrateFL/FR
beta-iononeFL/FR
beta-ionone epoxideFL/FR
 ivy dioxolaneFR
 maltyl isobutyrateFL/FR
 massoia lactoneFL
dextro,laevo-menthyl acetateFL/FR
 methyl 2-methyl valerateFL/FR
 methyl 2-thiofuroateFL
 methyl furfuryl disulfideFL
2-methyl heptanoic acidFL/FR
4-methyl octanoic acidFL
dextro,laevo-3-(methyl thio) butanoneFL
 nerolin fragarolFL/FR
delta-nonalactoneFL/FR
3-nonen-2-oneFL/FR
(E)-2-octen-1-yl butyrateFL/FR
(E)-2-octen-4-olFL
 osmanthus absoluteFL/FR
isopropenyl acetateFL/FR
 propyl formateFL/FR
 rose carboxylateFR
 styralyl butyrateFL/FR
delta-tetradecalactoneFL/FR
 thiogeraniolFL/FR
2-tridecanoneFL/FR
 vanillic acidFL/FR
potential uses :
 banana
 grape
 mint
 vanilla
natural occurrence in :    note
 vanilla  

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