cocoa pentenal
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IUPAC name :4-methyl-2-phenylpent-2-enal
InChI :InChI=1/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3
InChIKey :ULRYRAHIBWLZKC-UHFFFAOYAK
SMILES :CC(C)C=C(C=O)C1=CC=CC=C1
cas number :26643-91-4
(EINECS) number :247-869-4
fema number :3200
coe number :10366
jecfa number :1473
fl. number :05.100
molar refractivity :54.82 ± 0.3 cm3
parachor :436.1 ± 4.0 cm3
index of refraction :1.517 ± 0.02
surface tension :33.7 ± 3.0 dyne/cm
density :0.962 ± 0.06 g/cm3
polarizability :21.73 ± 0.5 10-24cm3
XlogP : 3.60
XlogP3-AA : 2.90
molecular weight : 174.2389600 (IUPAC)
formula :C12 H14 O
NMR Predictor :Predict
 
 
IUPAC name :(E)-4-methyl-2-phenylpent-2-enal
InChI :InChI=1/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8-
InChIKey :ULRYRAHIBWLZKC-WQLSENKSBV
SMILES :CC(C)/C=C(/C=O)\C1=CC=CC=C1
cas number :26643-91-4  (E)
molar refractivity :54.82 ± 0.3 cm3
parachor :436.1 ± 4.0 cm3
index of refraction :1.517 ± 0.02
surface tension :33.7 ± 3.0 dyne/cm
density :0.962 ± 0.06 g/cm3
polarizability :21.73 ± 0.5 10-24cm3
XlogP : 3.60
XlogP3-AA : 2.90
molecular weight : 174.2389600 (IUPAC)
formula :C12 H14 O
NMR Predictor :Predict
 
 
IUPAC name :(Z)-4-methyl-2-phenylpent-2-enal
InChI :InChI=1/C12H14O/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8+
InChIKey :ULRYRAHIBWLZKC-XYOKQWHBBS
SMILES :CC(C)/C=C(\C=O)/C1=CC=CC=C1
cas number :26643-91-4  (Z)
molar refractivity :54.82 ± 0.3 cm3
parachor :436.1 ± 4.0 cm3
index of refraction :1.517 ± 0.02
surface tension :33.7 ± 3.0 dyne/cm
density :0.962 ± 0.06 g/cm3
polarizability :21.73 ± 0.5 10-24cm3
XlogP : 3.60
XlogP3-AA : 2.90
molecular weight : 174.2389600 (IUPAC)
formula :C12 H14 O
NMR Predictor :Predict
 
 
export tariff code :2912.19.9000
fda reg :unspecified
Suppliers :
Bedoukian Research :4-METHYL-2-PHENYL-2-PENTENAL
≥90.0% (sum of isomers), Kosher
Odor:  distinctive cocoa
Imparts a chocolate nuance to fragrances.
Flavor:  cocoa
Used in chocolate, coffee, vanilla and dairy flavors.
Endeavour :4-Methyl-2-phenyl-2-pentenal
97%
Fontarome :4-METHYL 2 PHENYL 2 PENTENAL
Odor:  Sour, unripe apple, floral, cocoa
Frutarom :4-METHYL-2-PHENYL-2-PENTENAL
≥98.00% (sum of isomers), NI, Kosher
Odor:  Cocoa, Floral, Powdery, Sweet.
Suggested Uses: Chocolate, Cocoa, Coffee, Nut, Tea, Vanilla
Penta :4-methyl-2-phenyl-2-pentenal
SAFC Global® :4-Methyl-2-phenyl-2-pentenal
≥88%, mixture of cis and trans, Kosher
Treatt :4-Methyl-2-phenyl-2-pentenal
organoleptics :
odor type :chocolate
odor strength :medium
odor description:
at 100.00 %.  		sweet cocoa nutty rose powdery
Luebke, William tgsc, (1991)
odor sample from :International Flavors & Fragrances Inc.
odor description:
sweet, floral, honey, powdery and cocoa-like with rosy nuance
Mosciano, Gerard P&F 19, No. 3, 51, (1994)
taste description:
at 20.00 ppm.  		Floral, sweet, waxy and cocoa-like with a honey nuance
Mosciano, Gerard P&F 19, No. 3, 51, (1994)
properties :
appearence :colorless to pale yellow clear liquid
assay : 90.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.97800 to 0.98600 @ 25.00 °C.
pounds per gallon - calc. : 8.138 to 8.205
refractive index :1.53100 to 1.53900 @ 20.00 °C.
boiling point : 82.00 to 87.00 °C. @ 0.70 mm Hg
boiling point : 265.00 to 266.00 °C. @ 760.00 mm Hg
acid value : 10.00  max.  KOH/g
vapor pressure :0.01000 mm/Hg @ 20.00 °C.
vapor density :6.0 ( Air = 1 )
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 3.55
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :0.34 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :5.00 (μg/capita/day)
Structure Class :II
 
recommendation for cocoa pentenal fragrance usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for cocoa pentenal flavor usage levels up to :
  20.0000 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
 
WGK Germany :3
 
 
 
 
4-methyl-2-phenylpent-2-enal
(EINECS) number :247-869-4
chemidplus :026643914
EPA Substance Registry Services :26643-91-4
 
(E)-4-methyl-2-phenylpent-2-enal
 
(Z)-4-methyl-2-phenylpent-2-enal
references :
 
4-methyl-2-phenylpent-2-enal
fl. number :05.100
jecfa number :1473
pubchem :39365247
 
(E)-4-methyl-2-phenylpent-2-enal
pubchem :43029145
 
(Z)-4-methyl-2-phenylpent-2-enal
NIST Chemistry WebBook :2415185642
pubchem :10334540
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
alpha-isobutylidene benzene acetaldehyde
 cocoa pentenal
 eglantal
4-methyl-2-phenyl-2-pentenal
alpha-(2-methyl propylidene) benzene acetaldehyde
4-methyl-2-phenyl pent-2-enal
4-methyl-2-phenyl-2-penten-1-al
4-methyl-2-phenylpent-2-enal
soluble in :
 alcohol
 dipropylene glycol
insoluble in :
 water
potential blenders :    note
1-acetyl cyclohexyl acetateFL
 cocoa butenalFL/FR
 cyclohexyl acetic acidFL
 decyl formateFR
 ethyl phenyl acetateFL/FR
isoeugenyl phenyl acetateFL/FR
 geranyl phenyl acetateFL/FR
 hyacinth acetalFL/FR
 methyl phenyl acetateFL/FR
4-methyl-4-phenyl pentanoneFR
 phenethyl benzoateFL/FR
 phenethyl hexanoateFL/FR
 phenyl acetic acidFL/FR
3-phenyl propyl formateFL/FR
 propyl phenyl acetateFL/FR
isopropyl phenyl acetateFL/FR
 rhodinyl phenyl acetateFL/FR
 santalyl phenyl acetateFL/FR
 strawberry glycidate 1FL/FR
 strawberry glycidate 2FL/FR
2,3,5-trimethyl pyrazineFL
potential uses :
 chocolate cocoa
 coffee
 fruit dried fruit
 hay new mown hay foin coupe
 honey miel
 nut filbert
 nut macadamia
 potato chip
 tea green tea
 vanilla
natural occurrence in :    note
 filbert  
 macadamia nut S
 potato chip  
 sesame seed S
 tea  

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