bark carbaldehyde
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IUPAC name :3-methyl-7-propan-2-ylbicyclo[2.2.2]oct-2-ene-5-carbaldehyde
InChI :InChI=1/C13H20O/c1-8(2)12-6-13-9(3)4-10(12)5-11(13)7-14/h4,7-8,10-13H,5-6H2,1-3H3
InChIKey :OWFZJSXGDOTWSH-UHFFFAOYAG
SMILES :CC1=CC2CC(C1CC2C(C)C)C=O
cas number :67845-30-1
(EINECS) number :267-308-7
molar refractivity :59.72 ± 0.3 cm3
parachor :474.2 ± 6.0 cm3
index of refraction :1.531 ± 0.02
surface tension :36.5 ± 3.0 dyne/cm
density :0.996 ± 0.06 g/cm3
polarizability :23.67 ± 0.5 10-24cm3
XlogP : 4.00
XlogP3-AA : 2.60
molecular weight : 192.2973000 (IUPAC)
formula :C13 H20 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Penta :7-formyl-5-isopropyl-2-methylbicyclo[2,2,2]oct-2-ene
Vigon :MACEAL
Odor:  FRESH, GREEN, SPICY, NUTMEG.

organoleptics :
odor type :green
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :¹
at 1.00 % in dipropylene glycol.  
fresh grassy oily green spicy
odor sample from :Naarden International
substantivity :400  Hour(s)

properties :
appearence :yellow clear liquid
assay : 96.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.96300 @ 25.00 °C.
boiling point : 262.00 to 263.00 °C. @ 760.00 mm Hg
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 3.97

safety :
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for bark carbaldehyde usage levels up to :
  0.5000 % in the fragrance concentrate.
recommendation for bark carbaldehyde usage levels up to :
 not for flavor use.

safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 3-methyl-7-propan-2-ylbicyclo[2.2.2]oct-2-ene-5-carbaldehyde
(EINECS) number :267-308-7
chemidplus :067845301
EPA Substance Registry Services :67845-30-1

references :
 3-methyl-7-propan-2-ylbicyclo[2.2.2]oct-2-ene-5-carbaldehyde
pubchem :684080

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1987)¹
CosIng :cosmetic data
synonyms :
 bicyclo(2.2.2)oct-5-ene-2-carboxaldehyde.5(6)-methyl-7(8)-(1-methyl ethyl)
7-formyl-5-isopropyl-2-methyl bicyclo(2.2.2)-oct-2-ene
 ivyal
 maceal
6-methyl 8-(1-methyl ethyl) bicyclo(2.2.2)5-octene 2-carboxaldehyde
2-methyl-5-propan-2-yl bicyclo(2.2.2)oct-2-ene-7-carbaldehyde
3-methyl-7-propan-2-ylbicyclo[2.2.2]oct-2-ene-5-carbaldehyde
8-isopropyl-6-methyl bicyclo(2.2.2)oct-5-ene-2-carbaldehyde
8-isopropyl-6-methyl bicyclooctene-2-carbaldehyde

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
isoamyl heptanoate
 basil oil
 basil oil CO2 sweet
 birch oil sweet america
isobutyl angelate
 butyl heptanoate
sec-butyl-3-methyl but-2-ene thioate
 carrot leaf oil
 carrot seed oil
 carrot seed oil spain
 carrot weed oil
 cinnamaldehyde dimethyl acetal
 cinnamyl alcohol
 coriander heptenol
 coriander oleoresin
 cumin seed absolute
 currant bud absolute black
 dibutyl sulfide
 dill weed oil
 dill weed oil cuba
 dill weed oil reunion
3,7-dimethyl-6-octenoic acid
2-ethyl pyridine
 fennel seed oil
3-(2-furyl) acrolein
 gardenia pentyl acetate
 geranium oil
 guaiyl acetate
(E,E)-2,4-heptadien-1-al
delta-heptalactone
(Z)-3-hepten-1-ol
3-hepten-2-one
1-hepten-3-ol
2-heptenoic acid
 heptyl heptanoate
 heptyl octanoate
(E,E)-2,4-hexadien-1-al
 hexanal dihexyl acetal
(Z)-3-hexen-1-al
(Z)-3-hexen-1-yl pyruvate
(Z)-3-hexenoic acid
 hexyl tiglate
 hop absolute
 hop oil
 lilac acetaldehyde
 litsea cubeba oil
 lychee mercaptan acetate
 mace absolute
 mace oil
 mace oleoresin
 methyl epi-jasmonate
 methyl jasmonate
3-(methyl thio) hexanal
bis(methyl thio) methane
2-methyl-2-butenol
2-methyl-2-penten-1-al
(E)-6-methyl-3-hepten-2-one
 mimosa absolute
 nerolidyl isobutyrate
 nutmeg oil
 nutmeg oil terpeneless
 nutmeg oleoresin
 ocimene quintoxide
(E,E)-3,5-octadien-2-one
2-octanol
1-octen-3-ol
 octyl butyrate
2-phenyl propyl alcohol
 phenyl propyl phenyl acetate
 prenyl ethyl ether
 privet dioxane
isopropyl 2-methyl butyrate
 propylene acetal
 rose absolute
 sorbyl acetate
 tea tree oil
 thyme absolute
3,5,5-trimethyl hexanol
 valencene
 violet decenol
 violet leaf absolute

(odor and/or flavor) used in :
 cortex
 fresh
 green

natural occurrence in :
not found in nature



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