(E)-benzyl tiglate
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IUPAC Name - benzyl (E)-2-methylbut-2-enoate
InChI - InChI=1/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+
InChIKey - QRGSTISKDZCDHV-XCVCLJGOBP
SMILES - C\C=C(/C)\C(=O)OCC1=CC=CC=C1
CAS Number : 37526-88-8
(EINECS) Number :253-544-8
FEMA Number :3330
COE Number :2184
Molar Refractivity :56.00 ± 0.3 cm3 (est)
Parachor :451.1 ± 4.0 cm3 (est)
Index of Refraction :1.516 ± 0.02 (est)
Surface Tension :35.2 ± 3.0 dyne/cm (est)
Density :1.027 ± 0.06 g/cm3 (est)
Polarizability :22.20 ± 0.5 10-24cm3 (est)
XlogP : 2.90 (est)
XlogP3-AA : 2.80 (est)
Molecular Weight : 190.2383600 (IUPAC) (PT) (112)
Formula :C12 H14 O2
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents

EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring :Benzyl trans-2-methyl-2-butenoate.
Fl@vouring Number : 09.494
FDA Mainterm : BENZYL TRANS-2-METHYL-2-BUTENOATE.

Suppliers :
Bedoukian Research :BENZYL TIGLATE
≥97.0%, Kosher
Odor:  A vegetative, earthy, mushroom
Can lend an earthy note to gardenia, almond, grape, rose.
Flavor:  vegetative
Main uses are mushroom, melon, peach.
Inoue :BENZYL TIGLATE
Penta :benzyl tiglate
TCI AMERICA :Benzyl Tiglate
>97.0%(GC)

Organoleptics :
Odor Type :balsamic
Odor Strength :medium
Odor Description:
at 100.00 %.  
balsamic earthy mushroom rose undertone
Odor Description:
Sweet, balsamic with a cherry / almond nuance
Mosciano, Gerard P&F 17, No. 3, 57, (1992)
Taste Description:
at 10.00 ppm.  
Balsamic, spice-like with a nutty almond note
Mosciano, Gerard P&F 17, No. 3, 57, (1992)

Properties :
Appearence :colorless clear liquid
Assay : 95.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
Specific Gravity :1.02900 to 1.04000 @ 25.00 °C.
Pounds per Gallon - est. : 8.562 to 8.654
Refractive Index :1.51500 to 1.52600 @ 20.00 °C.
Boiling Point : 139.00 °C. @ 9.00 mm Hg
Boiling Point : 250.00 °C. @ 760.00 mm Hg
Acid Value : 1.00  max.  KOH/g
Vapor Pressure :0.00100 mm/Hg @ 20.00 °C.
Flash Point :> 230.00  °F.  TCC  ( > 110.00 °C. )
logP (o/w) : 3.35

Safety :
Most important hazard(s) :Xi - Irritant
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
Human Experience : 10% in petrolatum produced no irritation in humans.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg
(Moreno, 1979d)

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) :0.012 (μg/capita/day)
Maximised Survey-derived Daily Intakes (MSDI-USA) :0.03 (μg/capita/day)
Structure Class :I
 
Recommendation for (E)-benzyl tiglate fragrance usage levels up to :
  5.0000 % in the fragrance concentrate.
Recommendation for (E)-benzyl tiglate flavor usage levels up to :
  10.0000 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 :2
 
 
 
 
benzyl (E)-2-methylbut-2-enoate
dtp/nci :69098
(EINECS) Number :253-544-8
Chemidplus :037526888
EPA Substance Registry Services :37526-88-8

References :
 
benzyl (E)-2-methylbut-2-enoate
NIST Chemistry WebBook :3314233181
Pubchem :198404

Cosmetics :
Cosmetic Uses : perfuming agents

Other :
CosIng :cosmetic data
FDA Everything Added to Food in the United States (EAFUS)View
Export Tariff Code :2916.19.6000
FMA :listed
RIFM :listed
VCF-Online: VCF Volatile Compounds in Food
Synonyms :
 benzyl (E)-2-methyl crotonate
 benzyl (E)-2-methyl-2-butenoate
 benzyl (E)-2-methylbut-2-enoate
 benzyl (E)-2,3-dimethyl acrylate
 benzyl trans-2-methyl crotonate
 benzyl trans-2-methyl-2-butenoate
 benzyl trans-2,3-dimethyl acrylate
2-methyl-(E)-2-butenoic acid phenyl methyl ester
(E)-2-methyl-2-butenoic acid phenyl methyl ester
 phenyl methyl (E)-2.methyl-2-butenoate
(E)-phenyl methyl 2-methyl-2-butenoate
 phenylmethyl (E)-2-methylbut-2-enoate

Soluble in :
 alcohol
 ether

Insoluble in :
 water

Potential Blenders :    note
 benzoin absolute sumatraFL/FR
 benzoin resinoid sumatraFL/FR
alpha-bisaboleneFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
T-cadinol 
 cinnamyl benzoateFL/FR
 copaiba balsam oilFL/FR
(E)-2-decen-1-alFL/FR
1-decen-3-olFL/FR
 dibenzyl etherFL/FR
 dimethyl sulfoxideFL
6,8-dimethyl-2-nonanolFR
 herbal pyranFR
2,4-hexadien-1-olFL
3,4-hexane dioneFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
(Z)-leaf acetalFL/FR
 melon acetalFL/FR
 methionalFL
 methyl 2-furoateFL/FR
 methyl laurateFL/FR
 methyl thio isovalerateFL
tris(methyl thio) methaneFL
1-(methyl thio)-2-butanoneFL
2-methyl-3-(methyl thio) pyrazineFL/FR
 myrrh resinoidFR
2-naphthyl mercaptanFL
(Z)-3-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 nonyl octanoateFL/FR
1,8-octane dithiolFL
3-octanolFL/FR
3-octanoneFL/FR
3-octen-2-olFL/FR
(3R)-1-octen-3-olFL/FR
1-octen-3-oneFL/FR
1-octen-3-yl butyrateFL/FR
2-octen-4-oneFL/FR
 octyl 2-furoateFL
 octyl acetateFL/FR
 octyl propionateFL/FR
 opoponax oil (balsamodendron kafal)FL/FR
 opoponax resinoid (balsamodendron kafal)FR
(E)-2-penten-1-ol 
2-pentyl-1-buten-3-oneFL
 phenethyl butyl etherFR
 phenethyl furoateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR

Potential Uses :
 almondFR
 balsamFR
 cherryFR
 fungus mushroomFR
 gardeniaFR
 grapeFR
 melonFR
 peachFR
 roseFR

Natural Occurrence in :    note
data pagechampaca concrete @ 0.02% S
data pageclary sage oil greece @ trace% S
data pagenarcissus absolute @ 0.12% S



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