geranyl nitrile
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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
cas number :5146-66-7
(EINECS) number :225-918-0
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 (IUPAC)
formula :C10 H15 N
BioActivity Analysis :408316
NMR Predictor :Predict
 
 
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
cas number :5585-39-7
(EINECS) number :226-982-2
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 (IUPAC)
formula :C10 H15 N
NMR Predictor :Predict
 
 
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
cas number :31983-27-4
(EINECS) number :250-883-3
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 (IUPAC)
formula :C10 H15 N
NMR Predictor :Predict
 
 
export tariff code :2926.90.0000
fda reg :unspecified
Suppliers :
BASF :Geranonitrile
≥ 95% (CGC)
Odor:  Very intensive odor, with a reminiscence of citrus accompanied by a fresh green hay-like undertone
Berje :Geranyl Nitrile
Fleurchem :geranyl nitrile
John D. Walsh :Citralva
John D. Walsh :Geranyl Nitrile
Moellhausen :geranyl nitrile
97% min. nature identical kosher
Odor:  citral, fresh, floreal
Flavor:  fresh, lemon
Penta :citralva
SAFC Global® :3,7-Dimethyl-2,6-octadienenitrile
≥97%, mixture of isomers
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
Luebke, William tgsc, (1992)
odor sample from :International Flavors & Fragrances Inc.
substantivity :56  Hour(s)
properties :
appearence :pale yellow clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.86200 to 0.87000 @ 25.00 °C.
pounds per gallon - calc. : 7.173 to 7.239
specific gravity :0.86300 to 0.87100 @ 20.00 °C.
pounds per gallon - calc. : 7.189 to 7.256
refractive index :1.47100 to 1.47600 @ 20.00 °C.
boiling point : 110.00 °C. @ 1.30 mm Hg
boiling point : 222.00 °C. @ 760.00 mm Hg
vapor pressure :0.05300 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 3.37
safety :
most important hazard(s) :Xn - Harmful.
  R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
R 68 - Possible risk of irreversible effects.
S 02 - Keep out of the reach of children.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 53 - Avoid exposure - obtain special instructions before use.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) : 
  Oral-Rat    3100.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  4300.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :information only not used for fragrances or flavors
 
recommendation for geranyl nitrile fragrance usage levels up to :
 PROHIBITED : Should not be used as a fragrance ingredient.
recommendation for geranyl nitrile flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
IFRA :IFRA - ( Found under : Geranyl nitrile )
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3082
 
WGK Germany :1
 
 
 
 
3,7-dimethylocta-2,6-dienenitrile
(EINECS) number :225-918-0
RTECS :RG5370000 for cas# 5146-66-7
chemidplus :005585397
EPA Substance Registry Services :5146-66-7
dtp/nci :109052
 
 
 
(2E)-3,7-dimethylocta-2,6-dienenitrile
(EINECS) number :226-982-2
chemidplus :005585397
EPA Substance Registry Services :5585-39-7
 
 
 
(2Z)-3,7-dimethylocta-2,6-dienenitrile
(EINECS) number :250-883-3
chemidplus :031983274
EPA Substance Registry Services :31983-27-4
references :
 
3,7-dimethylocta-2,6-dienenitrile
fl. number :16.050
NIST Chemistry WebBook :5146667
pubchem :164479
 
(2E)-3,7-dimethylocta-2,6-dienenitrile
NIST Chemistry WebBook :3261281576
pubchem :10527247
 
(2Z)-3,7-dimethylocta-2,6-dienenitrile
pubchem :739259
Cosmetics :
Cosmetic uses : not used anymore
perfuming agents
other :
CosIng :cosmetic data
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
(Z+E)-geranyl nitrile
 verbenyle
soluble in :
 alcohol
insoluble in :
 water
stability :
 acid or alkali
 antiperspirant
 bleach
 detergent
 soap
potential blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
2-acetyl furanFL/FR
 allyl amyl glycolateFR
 amber carbinolFR
isoamyl butyrateFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 angelica root oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 benzyl acetateFL/FR
 benzyl cinnamateFL/FR
 benzyl isobutyrateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 blood orange oilFL/FR
 bois de rose oilFL/FR
isobutyl cinnamateFL/FR
 caraway seed oilFL/FR
 cinnamyl alcoholFL/FR
 citralFL/FR
 citronellolFL/FR
 citronellyl acetateFL/FR
 citronellyl nitrileFR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 cyclamen aldehydeFL/FR
gamma-decalactoneFL/FR
 dihydromyrcenolFL/FR
 diphenyl oxideFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl cinnamateFL/FR
 ethyl heptanoateFL/FR
 ethyl phenyl acetateFL/FR
 ethyl vanillinFL/FR
 floral pyranolFR
 frankincense oilFL/FR
 galbanum oilFL/FR
 gardenia oxideFR
 geraniolFL/FR
 geranyl acetateFL/FR
 grapefruit oilFL/FR
 grapefruit pentanolFR
 green acetateFR
 heliotropyl diethyl acetalFR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 hyacinth etherFR
 ionones 
2,4-ivy carbaldehydeFL/FR
 leerallFR
 lilyallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 marine pyridineFR
 melon nonenoateFL/FR
 methyl anthranilateFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
 methyl phenyl acetateFL/FR
2-methyl undecanalFL/FR
 muguet carboxaldehydeFR
 muguet octadienolFR
 musks 
beta-naphthyl ethyl etherFL/FR
 nerolFL/FR
 nonanalFL/FR
 nonanolFL/FR
 ocean propanalFL/FR
 orange oilFL/FR
 orangeflower absoluteFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl isobutyrateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
3-phenyl propyl alcoholFL/FR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
alpha-terpinyl acetateFL/FR
 tetrahydrolinaloolFL/FR
 tetrahydromyrcenolFR
para-tolyl aldehydeFL/FR
gamma-undecalactoneFL/FR
 vanillyl acetateFL/FR
 verbena oilFL
 violet methyl carbonateFR
 woody acetateFR
 woody amyleneFR
potential uses :
 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 :    note
 not found in nature  

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