para-cresyl isovalerate
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IUPAC name :(4-methylphenyl) 3-methylbutanoate
InChI :InChI=1/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3
InChIKey :MVDPTWHTUYDLTL-UHFFFAOYAR
SMILES :CC1=CC=C(C=C1)OC(=O)CC(C)C
cas number :55066-56-3
(EINECS) number :259-465-5
fema number :3387
coe number :10545
jecfa number :702
fl. number :09.518
molar refractivity :56.27 ± 0.3 cm3
parachor :463.1 ± 4.0 cm3
index of refraction :1.494 ± 0.02
surface tension :33.0 ± 3.0 dyne/cm
density :0.994 ± 0.06 g/cm3
polarizability :22.30 ± 0.5 10-24cm3
molecular weight : 192.2542400
formula :C12 H16 O2
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :unspecified

Suppliers :
Fontarome :P-CRESYL ISOVALERATE
Odor:  Tobacco-like, animal, sweet-herbaceous
Penta :p-tolyl 3-methyl butyrate

organoleptics :
odor type :tobacco
odor strength :medium ,
recommend smelling in a 0.10 % solution or less
odor description :¹
at 0.10 % in dipropylene glycol.  
tobacco animal sweet herbal
odor sample from :Bedoukian Research, Inc.
substantivity :40  Hour(s)

properties :
appearence :colorless clear oily liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.97700 to 0.98700 @ 25.00 °C.
pounds per gallon - calc. : 8.130 to 8.213
refractive index :1.48500 to 1.48900 @ 20.00 °C.
boiling point : 103.00 °C. @ 2.00 mm Hg
acid value : 1.00  max.  KOH/g
flash point : 209.00  °F.  TCC  ( 98.33 °C. )
logP (o/w) : 3.43

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

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.37 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.10 (μg/capita/day)
 
recommendation for para-cresyl isovalerate usage levels up to :
  0.2000 % in the fragrance concentrate.
recommendation for para-cresyl isovalerate usage levels up to :
  2.0000 ppm in the flavor.

safety references :
European Food Safety Athority(efsa) :Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
 (4-methylphenyl) 3-methylbutanoate
(EINECS) number :259-465-5
chemidplus :055066563
EPA Substance Registry Services :55066-56-3
dtp/nci :32511

references :
 (4-methylphenyl) 3-methylbutanoate
fl. number :09.518
jecfa number :702
NIST Chemistry WebBook :55066563
pubchem :198591

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1989)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
para-cresyl 3-methyl butanoate
3-methyl butanoic acid 4-methyl phenyl ester
4-methyl phenyl 3-methyl butanoate
para-methyl phenyl 3-methyl butyrate
(4-methyl phenyl) 3-methyl butanoate
(4-methylphenyl) 3-methylbutanoate
para-tolyl 3-methyl butyrate
para-tolyl isovalerate

soluble in :
 alcohol

insoluble in :
 water

(odor and/or flavor) blends with :
2-acetyl pyridine
 amber decatriene
 amber furan
 ambergris naphthol
 ambrette seed absolute
 ambrinol
alpha-ambrinol
alpha-amyl cinnamyl isovalerate
 amyl phenyl acetate
isoamyl phenyl acetate
(3alpha,5alpha)-androst-16-en-3-ol
 animal carbolactone
 beeswax absolute
 boronia butenal
 bran absolute
isobutyl quinoline
isobutyl quinoline
 capsicum oleoresin
 castoreum absolute
alpha-cedrene epoxide
 chamomile flower oil germany
 civet absolute
 civet decenone
 costus valerolactone
para-cresyl acetate
para-cresyl caprylate
para-cresyl isobutyrate
para-cresyl phenyl acetate
 cyclohexanone diethyl acetal
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
delta-damascone
 deertongue absolute
N,N-diethyl octanamide
2,6-dimethoxy-4-vinyl phenol
 ethyl 3-(furfuryl thio) propionate
 ethyl 3-hydroxyhexanoate
3-ethyl pyridine
 ethylene dodecanoate
 fig leaf absolute
 genet absolute
 guaiyl butyrate
 hay absolute
gamma-hexalactone
2'-hydroxyacetophenone
 indolall
 indole
 indoletal
 juniper lactone
delta-juniper lactone
 linalyl hexanoate
isolongifolene ketone
 marine pyridine
 mate absolute
 methyl 2-furoate
 methyl benzoxole
4-methyl cyclohexanone
 methyl nicotinate
6-methyl quinoline
para-methyl tetrahydroquinoline
3-methyl valeric acid
 mint lactone
delta-muscenone
 muscogene
dextro,laevo-muscone
normuscone
 musk dimethyl indane
 musk lactone
 musk nonane
 musk pentane
(Z)-oleyl alcohol
 opoponax oil
 opoponax resinoid
 paprika oleoresin
omega-pentadecalactone
 petitgrain heptane
 phenyl acetic acid
ketoisophorone
 piperidine
 propenyl guaethol
2-propyl pyridine
 propyl valerate
 saffron indenone
 saffron resinoid
 safranal
 skatole
 spikenard oil
1-oxaspiro-4,7-dodecane
 theaspirane
 tobacco butenal
 tobacco concrete
 tobacco cyclohexenone
 tobacco dodecane
 tobacco flower absolute
 tobacco leaf absolute
 tobacco nonene
 tobacco notes
 tonka undecanone
2,5,9-trimethyl-4,9-decadien-1-al
 valerian root oil
 valerian root oil china
 valerian root oil CO2 extract china
 woodruff absolute
 woody dioxolane
 woody ether

(odor and/or flavor) used in :
 amber
 ambergris
 animal
 coffee
 passion fruit
 raspberry
 rum
 tea
 tobacco tabac tabaco
 whiskey

natural occurrence in :
coffee
passion fruit
raspberry
rum
soya bean
tea
whiskey



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