isobornyl methyl ether
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IUPAC name :6-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
InChI :InChI=1/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3
InChIKey :ZRHVOKYSOWTPIG-UHFFFAOYAL
SMILES :CC1(C2CCC1(C(C2)OC)C)C
cas number :5331-32-8
(EINECS) number :226-228-2
molar refractivity :50.59 ± 0.4 cm3
parachor :420.3 ± 6.0 cm3
index of refraction :1.470 ± 0.03
surface tension :28.9 ± 5.0 dyne/cm
density :0.92 ± 0.1 g/cm3
polarizability :20.05 ± 0.5 10-24cm3
XlogP : 3.30
XlogP3 : 3.30
molecular weight : 168.2759000 (IUPAC)
formula :C11 H20 O
NMR Predictor :Predict
 
 
IUPAC name :(1S,4R,6S)-6-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
InChI :InChI=1/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9+,11-/m1/s1
InChIKey :ZRHVOKYSOWTPIG-WCABBAIRBP
SMILES :CC1([C@@H]2CC[C@@]1([C@H](C2)OC)C)C
cas number :5331-32-8  (SRS)
molar refractivity :50.59 ± 0.4 cm3
parachor :420.3 ± 6.0 cm3
index of refraction :1.470 ± 0.03
surface tension :28.9 ± 5.0 dyne/cm
density :0.92 ± 0.1 g/cm3
polarizability :20.05 ± 0.5 10-24cm3
XlogP : 3.30
molecular weight : 168.2759000 (IUPAC)
formula :C11 H20 O
BioActivity Analysis :68957
NMR Predictor :Predict
 
 
export tariff code :2909.20.0000
fda reg :unspecified
Suppliers :
Moellhausen :isobornyl methylether
97% min. nature identical kosher
Odor:  fresh, camphoraceous, pine.
Flavor:  camphoraceous, green.
Sigma-Aldrich-Aldrich :(±)-Isobornyl methyl ether
purum, ≥97.0% (GC)
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Takasago :isoIsobornyl Methyl Ether
≥97%
Odor:  Pine
Can be used in herbal, pine, and woody fragrances.
organoleptics :
odor type :balsamic
odor strength :medium
odor description:
at 100.00 %.  		pine woody camphor borneol
Luebke, William tgsc, (1987)
odor sample from :SCM Glidco Organics
substantivity :4  Hour(s)
properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.91900 to 0.93000 @ 25.00 °C.
pounds per gallon - calc. : 7.647 to 7.739
refractive index :1.46300 @ 20.00 °C.
boiling point : 70.00 °C. @ 10.00 mm Hg
vapor pressure :1.00000 mm/Hg @ 20.00 °C.
vapor density :5.8 ( Air = 1 )
flash point : 142.00  °F.  TCC  ( 61.11 °C. )
logP (o/w) : 3.34
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 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.
Human experience : Undiluted liquid reported to be a skin irritant.
Oral Toxicity(LD50) : 
  Oral-Rat    5000.00  mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 53S, 1992.

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 53S, 1992.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
 
recommendation for isobornyl methyl ether fragrance usage levels up to :
  10.0000 % in the fragrance concentrate.
recommendation for isobornyl methyl ether flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1993
 
WGK Germany :2
 
 
 
 
6-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
(EINECS) number :226-228-2
chemidplus :005331328
EPA Substance Registry Services :5331-32-8
 
(1S,4R,6S)-6-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
references :
 
6-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
pubchem :672481
 
(1S,4R,6S)-6-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
pubchem :68957
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
synonyms :
isoborneol methyl ether
(rel-2-methoxy-1,7,7-trimethyl bicyclo(2.2.1)heptane
exo-2-methoxy-1,7,7-trimethyl bicyclo(2.2.1)heptane
exo-2-methoxy-1,7,7-trimethyl norbornane
6-methoxy-1,7,7-trimethylbicyclo[2.2.1]heptane
exo-2-methoxybornane
soluble in :
 alcohol
insoluble in :
 water
potential blenders :    note
1-allyl-2,2,7,7-tetramethyl cycloheptanolFR
 borneolFL/FR
dextro-borneolFL/FR
laevo-borneolFL/FR
 bornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobornyl isovalerateFL/FR
isobornyl propionateFL/FR
 buchu leaf oilFL/FR
2-tert-butyl cyclohexanoneFR
isobutyl furyl propionateFL/FR
 carvacrolFL/FR
 cedarleaf oil terpenelessFR
 cedarwood oil port orfordFR
 cypress oilFR
(E+Z)-4,8-dimethyl-3,7-nonadien-2-olFL/FR
 fenchyl alcoholFL/FR
 gurjun balsamFR
 herbal dioxaneFR
 hinoki leaf oilFR
 hinoki root oilFR
6-hydroxydihydrotheaspirane (mixture of isomers)FL/FR
 hyssop oilFL/FR
 lavandin concreteFL/FR
 methyl cyclogeranateFR
 myrtenolFL/FR
 myrtenyl formateFL/FR
 myrtenyl isobutyrate 
 nopyl acetateFR
 nopyl aldehydeFR
 ocimene quintoxideFL/FR
 origanum oilFL/FR
 origanum oil turkeyFL/FR
 pepper oleoresin whiteFL
 peppermint cyclohexanoneFL/FR
(Z)-2-pinanolFR
 pine hexanolFR
 pine needle oil scotch siberiaFL/FR
(+)-beta-pineneFL/FR
alpha-pineneFL/FR
laevo-beta-pineneFL/FR
 pinocarveolFL/FR
 pinus sylvestris l. needle oil estoniaFL/FR
 pinus sylvestris l. needle oil yugoslaviaFL/FR
 rosemary absoluteFL/FR
 rosemary oilFL/FR
 rosemary oil moroccoFL/FR
 sassafras oilFL/FR
 terpinoleneFL/FR
 tricyclodecenyl acetateFR
potential uses :
 camphor
 cypress
 fir
 herbal
 pine
 woody
natural occurrence in :    note
 found in nature  

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