heptanal (aldehyde C-7)
 
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IUPAC name :heptanal
InChI :InChI=1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
InChIKey :FXHGMKSSBGDXIY-UHFFFAOYAJ
SMILES :CCCCCCC=O
(EINECS) number :203-898-4
cas number :111-71-7
beilstein number :1560236
fema number :2540
coe number :117
jecfa number :95
fl. number :05.031
molar refractivity :34.66 ± 0.3 cm3
parachor :319.5 ± 4.0 cm3
index of refraction :1.405 ± 0.02
surface tension :26.0 ± 3.0 dyne/cm
density :0.807 ± 0.06 g/cm3
polarizability :13.74 ± 0.5 10-24cm3
xlogp : 2.90
molecular weight : 114.1854600
formula :C7 H14 O
BioActivity Analysis :48421997
 
 
fda reg :172.515 h. number :2912.30.0000
organoleptics : 
odor type :green
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description :
at 1.00 % in dipropylene glycol.  
fresh green sweet herbal wine-lee ozone
substantivity :12  Hour(s)
properties : 
appearence :colorless clear liquid
assay : 92.00 - 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.81400 - 0.81900 @ 25.00 °C.
pounds per gallon - calc. : 6.773 to 6.815
refractive index :1.41200 - 1.42000 @ 20.00 °C.
melting point : -43.00 - -42.00 °C. @ 760.00 mm Hg
boiling point : 152.00 - 153.00 °C. @ 760.00 mm Hg
boiling point : 74.00 - 75.00 °C. @ 50.00 mm Hg
acid value : 5.00  max.  KOH/g
logp : 2.50
safety : 
most important hazard(s) : Xi - Irritant
  
Oral Toxicity(LD50) : Oral-Rat    3200.00  mg/kg    
Dermal Toxicity(LD50) : Skin-Rabbit  >5000.00  gm/kg    
  
flash point ( Deg. F. ) : 95.00  °F.  TCC  ( 35.00 °C. )
  
recommendation for heptanal (aldehyde C-7) usage levels up to :
  2.0000 % in the fragrance concentrate.
  
recommendation for heptanal (aldehyde C-7) usage levels up to :
  5.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :203-898-4
rtecs :MI6900000 for 111-71-7
chemidplus :000111717
epa-srs :111-71-7
dtp/nci :2190
  
other : 
 
references : 
jecfa number :95
fl. number :05.031
pubchem :151259
NIST Chemistry WebBook :3825811892
  
synonyms :
 aldehyde C-7
 enanthal
 enanthaldehyde
 enanthic aldehyde
 enanthole
 heptaldehyde
N-heptaldehyde
 heptanal
N-heptanal
 heptanaldehyde
 heptyl aldehyde
N-heptyl aldehyde
 oenanthal
 oenanthaldehyde
 oenanthic aldehyde
 oenanthol
soluble in :
 alcohol
 fixed oils
 water, 1250 mg/L @ 25C
insoluble in :
 water
(odor and/or flavor) blends with :
 benzyl alcohol
 dimethyl anthranilate - fixer
 methyl naphthyl ketone fixer
 rose butanoate
(odor and/or flavor) used in :
 almond
 apple
 chypre
 clary sage
 diffusion
 fruit
 ginger
 green
 herbal
 hyacinth jacinthe
 nut
 orange bitter orange
 orange blossom fleur d'oranger
 ozone
natural occurrence in :
data pagecerastium candidissimum corr. oil greece @ 4.70%
clary sage
hyacinth
lemon
data pagemangrove bark red oil cuba @ trace%
data pagenarcissus absolute @ 0.77%
orange bitter orange
data pageosmanthus absolute @ trace%
rose
data pagerose oil otto bulgaria @ 0.09%
strawberry
ylang ylang



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