geranyl nitrile
 
Right Click Picture For More Options. (Safari 1.2 (v125) Compatible).
 
IUPAC name :3,7-dimethylocta-2,6-dienenitrile
InChI :InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3
InChIKey :HLCSDJLATUNSSI-UHFFFAOYAA
SMILES :CC(=CCCC(=CC#N)C)C
(EINECS) number :225-918-0
cas number :5146-66-7
fl. number :16.050
molar refractivity :48.09 ± 0.3 cm3
parachor :405.0 ± 4.0 cm3
index of refraction :1.465 ± 0.02
surface tension :29.4 ± 3.0 dyne/cm
density :0.858 ± 0.06 g/cm3
polarizability :19.06 ± 0.5 10-24cm3
xlogp : 2.70
molecular weight : 149.2328000
formula :C10 H15 N
BioActivity Analysis :408316
 
 
IUPAC name :(2E)-3,7-dimethylocta-2,6-dienenitrile
InChI :InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7+
InChIKey :HLCSDJLATUNSSI-JXMROGBWBP
SMILES :CC(=CCC/C(=C/C#N)/C)C
(EINECS) number :226-982-2
cas number :5585-39-7
molar refractivity :48.09 ± 0.3 cm3
parachor :405.0 ± 4.0 cm3
index of refraction :1.465 ± 0.02
surface tension :29.4 ± 3.0 dyne/cm
density :0.858 ± 0.06 g/cm3
polarizability :19.06 ± 0.5 10-24cm3
xlogp : 2.70
molecular weight : 149.2328000
formula :C10 H15 N
 
 
IUPAC name :(2Z)-3,7-dimethylocta-2,6-dienenitrile
InChI :InChI=1/C10H15N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6H2,1-3H3/b10-7-
InChIKey :HLCSDJLATUNSSI-YFHOEESVBE
SMILES :CC(=CCC/C(=C\C#N)/C)C
(EINECS) number :250-883-3
cas number :31983-27-4
molar refractivity :48.09 ± 0.3 cm3
parachor :405.0 ± 4.0 cm3
index of refraction :1.465 ± 0.02
surface tension :29.4 ± 3.0 dyne/cm
density :0.858 ± 0.06 g/cm3
polarizability :19.06 ± 0.5 10-24cm3
xlogp : 2.70
molecular weight : 149.2328000
formula :C10 H15 N
 
 
fda reg :unspecified h. number :2926.90.0000
organoleptics : 
odor type :citrus
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :
at 10.00 % in dipropylene glycol.  
citrus lemon nitrile aldehydic metallic
substantivity :56  Hour(s)
properties : 
appearence :pale yellow clear liquid
assay : 98.00 - 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.86200 - 0.87000 @ 25.00 °C.
pounds per gallon - calc. : 7.173 to 7.239
specific gravity :0.86300 - 0.87100 @ 20.00 °C.
pounds per gallon - calc. : 7.189 to 7.256
refractive index :1.47100 - 1.47600 @ 20.00 °C.
boiling point : 110.00 °C. @ 1.30 mm Hg
boiling point : 222.00 °C. @ 760.00 mm Hg
logp : 3.37
safety : 
most important hazard(s) : Xn - Harmful.
  
Oral Toxicity(LD50) : Oral-Rat    3100.00  mg/kg  FCTXAV  14,787,1976
Dermal Toxicity(LD50) : Skin-Rabbit  4300.00  mg/kg  FCTXAV  14,787,1976
  
flash point ( Deg. F. ) :> 230.00  °F.  TCC  ( > 110.00 °C. )
  
recommendation for geranyl nitrile usage levels up to :
 PROHIBITED : Should not be used as a fragrance ingredient.
  
recommendation for geranyl nitrile usage levels up to :
 not for flavor use.
  
safety links : 
(EINECS) number :225-918-0
rtecs :RG5370000 for 5146-66-7
chemidplus :005585397
epa-srs :5146-66-7
dtp/nci :109052
  
(EINECS) number :226-982-2
chemidplus :5585-39-7
epa-srs :5585-39-7
  
(EINECS) number :250-883-3
chemidplus :031983274
epa-srs :31983-27-4
  
other : 
 
references : 
pubchem :164479
  
pubchem :10527247
NIST Chemistry WebBook :3261281576
  
pubchem :739259
  
synonyms :
 citralva
 citranile
3,7-dimethyl octa-2,6-diene nitrile
(Z+E)-3,7-dimethyl-2,6-octadiene-1-nitrile
(2E)-3,7-dimethylocta-2,6-dienenitrile
3,7-dimethylocta-2,6-dienenitrile
 geranonitrile
 geranyl nitrile
(Z+E)-geranyl nitrile
 verbenyle
soluble in :
 alcohol
insoluble in :
 water
stability :
 acid or alkali
 antiperspirant
 bleach
 detergent
 soap
(odor and/or flavor) blends with :
 acetaldehyde ethyl phenethyl acetal
2-acetyl furan
 allyl amyl glycolate
 amber carbinol
isoamyl butyrate
alpha-amyl cinnamaldehyde
isoamyl salicylate
 angelica root oil
para-anisaldehyde
para-anisyl alcohol
 benzyl acetate
 benzyl cinnamate
 benzyl isobutyrate
 benzyl propionate
 benzyl salicylate
 bergamot oil
 blood orange oil
 bois de rose oil
isobutyl cinnamate
 caraway seed oil
 cinnamyl alcohol
 citral
 citronellol
 citronellyl acetate
 citronellyl nitrile
 citrus carbaldehyde
 clary sage oil
 clover nitrile
 coriander seed oil
 cyclamen aldehyde
gamma-decalactone
 dihydromyrcenol
 diphenyl oxide
 dodecanal
 dodecanol
 ethyl cinnamate
 ethyl heptanoate
 ethyl phenyl acetate
 ethyl vanillin
 floral pyranol
 frankincense oil
 galbanum oil
 gardenia oxide
 geraniol
 geranyl acetate
 grapefruit oil
 grapefruit pentanol
 green acetate
 heliotropyl diethyl acetal
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl salicylate
alpha-hexyl cinnamaldehyde
 ho leaf oil
 hyacinth ether
 ionones
2,4-ivy carbaldehyde
 leerall
 lilyall
 linalool
laevo-linalool
 linalool oxide
 linalyl acetate
 marine pyridine
 melon nonenoate
 methyl anthranilate
 methyl cinnamate
 methyl dihydrojasmonate
 methyl ionones
 methyl isoeugenol
 methyl phenyl acetate
2-methyl undecanal
 muguet carboxaldehyde
 muguet octadienol
 musks
beta-naphthyl ethyl ether
 nerol
 nonanal
 nonanol
 ocean propanal
 orange oil
 orangeflower absolute
 orris pyridine
 patchouli ethanone
 petitgrain oil
 phenethyl acetate
 phenethyl isobutyrate
 phenyl acetaldehyde dimethyl acetal
3-phenyl propionaldehyde
3-phenyl propyl alcohol
 raspberry ketone methyl ether
 rhodinol
 rose butanoate
 santall
alpha-terpineol
alpha-terpinyl acetate
 tetrahydrolinalool
 tetrahydromyrcenol
para-tolyl aldehyde
gamma-undecalactone
 vanillyl acetate
 verbena oil
 violet methyl carbonate
 woody acetate
 woody amylene
(odor and/or flavor) used in :
 abronia
 agrumen
 aldehydic
 almond
 almond blossom
 apple
 apple crabapple
 ash mountain ash
 blue mist
 bouquet
 cedrat
 cherry
 cherry blossom
 cherry wild cherry
 christmas blends
 chypre
 cider
 citronella
 citrus
 cloudberry bakeapple
 cologne
 colonia
 cortex
 crabapple blossom
 daffodil narcissus
 elderberry
 fir balsam
 floral
 frangipanni plumeria
 ginger white ginger
 grapefruit
 green
 guava
 herbal
 kumquat
 lemon
 lemongrass
 lime
 linden blossom limeflower tilleul
 litsea cubeba
 marigold tagete
 muguet lily of the valley
 myrtle
 neroli
 orange
 papaya
 passion fruit
 petitgrain
 petitgrain bergamot petitgrain
 petitgrain lemon petitgrain
 petitgrain lime petitgrain
 petitgrain mandarin petitgrain
 petitgrain orange petitgrain
 petitgrain tangerine petitgrain
 pineapple
 pomegranate
 rhubarb
 rose
 rue
 spice
 starfruit
 tangerine
 verbena verveine
 wintergreen
natural occurrence in :
not found in nature



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