agrumen nitrile
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IUPAC name :2-benzyl-2-methylbut-3-enenitrile
InChI :InChI=1/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3
InChIKey :UKLOORXNVRHFRM-UHFFFAOYAI
SMILES :CC(CC1=CC=CC=C1)(C=C)C#N
cas number :97384-48-0
(EINECS) number :407-870-4
eu annex :608-031-00-7
molar refractivity :53.93 ± 0.3 cm3
parachor :435.4 ± 4.0 cm3
index of refraction :1.522 ± 0.02
surface tension :36.7 ± 3.0 dyne/cm
density :0.968 ± 0.06 g/cm3
polarizability :21.38 ± 0.5 10-24cm3
XlogP : 3.00
XlogP3-AA : 3.10
molecular weight : 171.2383200 (IUPAC)
formula :C12 H13 N
NMR Predictor :Predict
 
 
export tariff code :2926.90.0000
fda reg :unspecified

Suppliers :
Symrise :Citrowanil® B
Odor:  agrumic scent with background notes of green-herbal, peppery and sweet appeal
Vigon :Citronwanile B
Odor:  AGRUMIC ODOR.

organoleptics :
odor type :aldehydic
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in dipropylene glycol.  
aldehydic spicy herbal green peppery sweet
odor sample from :Fragrance Resources Inc.
substantivity :376  Hour(s)

properties :
appearence :pale yellow clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.96100 to 0.97100 @ 25.00 °C.
pounds per gallon - calc. : 7.996 to 8.080
refractive index :1.51000 to 1.52000 @ 20.00 °C.
boiling point : 285.00 to 286.00 °C. @ 760.00 mm Hg
flash point :> 200.00  °F.  TCC  ( > 93.33 °C. )
logP (o/w) : 2.79

safety :
most important hazard(s) :N - Dangerous for the environment.
  R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) :
  Not determined
Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for agrumen nitrile usage levels up to :
  5.0000 % in the fragrance concentrate.
recommendation for agrumen nitrile usage levels up to :
 not for flavor use.

safety references :
EPI System :view
EPA Chem. Sub. Inventory : Yes
 
 
 
 2-benzyl-2-methylbut-3-enenitrile
(EINECS) number :407-870-4
chemidplus :097384480
EPA Substance Registry Services :97384-48-0

references :
 2-benzyl-2-methylbut-3-enenitrile
pubchem :201961

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1993)¹
CosIng :cosmetic data
synonyms :
2-benzyl-2-methyl-3-butene nitrile
2-benzyl-2-methylbut-3-enenitrile
 citrowanil
alpha-ethenyl-alpha-methyl benzene propane nitrile
alpha-methyl-alpha-vinyl benzene propane nitrile

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl amyl glycolate
 allyl cyclohexyl propionate
 amber carbinol
isoamyl benzoate
isoamyl butyrate
alpha-amyl cinnamaldehyde
isoamyl phenyl acetate
isoamyl salicylate
 amyris wood oil
para-anisaldehyde
para-anisyl acetate
para-anisyl alcohol
 bay leaf oil
 beeswax absolute
 benzoin resinoid
 benzyl acetate
 benzyl cinnamate
 benzyl isoeugenol
 benzyl propionate
 benzyl salicylate
 bergamot oil
 bois de rose oil
isobutyl cinnamate
isobutyl quinoline
 carrot seed oil
 cassia bark oil
 cedarwood oils
 cinnamyl alcohol
 citronellol
 citrus carbaldehyde
 clary sage oil
 clove bud oil
 clover nitrile
 coriander seed oil
 cyclamen aldehyde
 cyclohexyl ethyl alcohol
gamma-decalactone
 decanol
9-decen-1-ol
 dimethyl benzyl carbinol
 dimethyl benzyl carbinyl butyrate
 diphenyl oxide
 ethyl cinnamate
 ethyl maltol
 ethyl vanillin
isoeugenyl acetate
 fir balsam absolute
 fir needle oil
 floral pyranol
 gardenia acetal
 geraniol
 green acetate
 heliotropyl diethyl acetal
(Z)-3-hexen-1-ol
(Z)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl benzoate
(Z)-3-hexen-1-yl salicylate
(Z)-3-hexen-1-yl tiglate
alpha-hexyl cinnamaldehyde
 hexyl tiglate
 hyacinth ether
 hydroxycitronellal
 ionones
 leerall
 linalool
laevo-linalool
 linalool oxide
 linalyl acetate
 mandarin aldehyde
 marine pyridine
 melon nonenoate
 methyl cedryl ketone
alpha-methyl cinnamaldehyde
 methyl cinnamate
 methyl dihydrojasmonate
 methyl ionones
 methyl isoeugenol
 muguet carboxaldehyde
 musks
beta-naphthyl ethyl ether
 nerol
 nerolidol
 nonanal
 nonanol
 ocean propanal
 orris pyridine
 patchouli ethanone
 peony alcohol
 pepper oil black
 phenethyl acetate
 phenethyl alcohol
 phenethyl propionate
3-phenyl propyl alcohol
 raspberry ketone methyl ether
 rhodinol
 rhubarb acetate
 rose butanoate
 santall
 strawberry furanone
 strawberry glycidate 1
alpha-terpineol
 tetrahydrolinalool
 tobacco dodecane
 tonka bean absolute
gamma-undecalactone
 vanilla absolute
 vanillyl acetate
 verdoracine
 verymoss
 vetiver oil
 violet methyl carbonate
 woody acetate
 woody amylene

(odor and/or flavor) used in :
 aldehydic
 citrus
 green
 herbal
 woody

natural occurrence in :
not found in nature



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