amyl benzoate
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IUPAC name :pentyl benzoate
InChI :InChI=1/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3
InChIKey :QKNZNUNCDJZTCH-UHFFFAOYAC
SMILES :CCCCCOC(=O)C1=CC=CC=C1
cas number :2049-96-9
(EINECS) number :218-077-6
beilstein number :2046708
coe number :2307
fl. number :09.825
molar refractivity :56.55 ± 0.3 cm3
parachor :471.2 ± 4.0 cm3
index of refraction :1.496 ± 0.02
surface tension :35.2 ± 3.0 dyne/cm
density :0.994 ± 0.06 g/cm3
polarizability :22.42 ± 0.5 10-24cm3
XlogP : 3.90
XlogP3 : 4.40
molecular weight : 192.2542400 (IUPAC)
formula :C12 H16 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2916.31.0000
fda reg :172.515
Suppliers :
Fontarome :N-AMYL BENZOATE
Odor:  Balsamic, mild, sweet, slightly musky
Grau Aromatics :AMYL-BENZOATE (n-AMYL-BENZOATE)
NI, Kosher
Inoue :AMYL BENZOATE
Penta :amyl benzoate
TCI AMERICA :Amyl Benzoate
>98.0%(GC)
Vigon :Amyl Benzoate
FCC Mixed Isomers 35/65
Odor:  PUNGENT, FRUIT-LIKE.
organoleptics :
odor type :floral
odor strength :medium
odor description:
at 100.00 %.  		floral green musky amber balsam
substantivity :96  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 95.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.98600 to 0.99200 @ 25.00 °C.
pounds per gallon - calc. : 8.205 to 8.254
refractive index :1.49200 to 1.49500 @ 20.00 °C.
boiling point : 268.00 to 269.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :0.02670 mm/Hg @ 20.00 °C.
flash point : 248.00  °F.  TCC  ( 120.00 °C. )
logP (o/w) : 4.32
safety :
most important hazard(s) :None - None found.
  S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 36 - Wear suitable protective clothing.
Oral Toxicity(LD50) : 
  Oral-Rat    6330.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  >5000.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavor and fragrance agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :1.10 (μg/capita/day)
modified Theoretical Added Maximum Daily Intake (mTAMDI) :3900 (μg/person/day)
Threshold of concern :1800 (μg/person/day)
Structure Class :I
 
limits in the finished product for - "leave on the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "wash off the skin contact" :
  0.5000 % Recommendation.
limits in the finished product for - "no skin contact" :
  6.0000 % Recommendation.
recommendation for amyl benzoate fragrance usage levels up to :
  6.0000 % in the fragrance concentrate.
 
 
Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).
Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.
 average usage mg/kgmaximum usage mg/kg
Dairy products, excluding products of category 02.0 (01.0) : 7.0000035.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0) : 5.0000025.00000
Edible ices, including sherbet and sorbet (03.0) : 10.0000050.00000
Processed fruit (04.1) : 7.0000035.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) : --
Confectionery (05.0) : 10.0000050.00000
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) : 5.0000025.00000
Bakery wares (07.0) : 10.0000050.00000
Meat and meat products, including poultry and game (08.0) : 2.0000010.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) : --
Eggs and egg products (10.0) : --
Sweeteners, including honey (11.0) : --
Salts, spices, soups, sauces, salads, protein products, etc. (12.0) : 5.0000025.00000
Foodstuffs intended for particular nutritional uses (13.0) : 10.0000050.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1) : 5.0000025.00000
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) : 10.0000050.00000
Ready-to-eat savouries (15.0) : 20.00000100.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) : 5.0000025.00000
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
 
 
 
 
pentyl benzoate
(EINECS) number :218-077-6
RTECS :DH6276000 for cas# 2049-96-9
chemidplus :002049969
EPA Substance Registry Services :2049-96-9
references :
 
pentyl benzoate
fl. number :09.825
NIST Chemistry WebBook :1913599215
pubchem :159555
Cosmetics :
Cosmetic uses : antimicrobial agents
masking agents
solvents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
RIFM :listed
FMA :listed
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
N-amyl benzoate
 benzoic acid amyl ester
 benzoic acid pentyl ester
 pentyl benzoate
N-pentyl benzoate
Similar Products:    note
isoamyl benzoate
soluble in :
 alcohol
 water, 22 mg/L @ 20C
insoluble in :
 water
potential blenders :    note
 acetoinFL/FR
2-acetyl furanFL/FR
 allyl amyl glycolateFR
 allyl cyclohexyl propionateFL/FR
 amber carbinolFR
 ambroxanFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
 amyris wood oilFL/FR
para-anisaldehydeFL/FR
para-anisyl alcoholFL/FR
 armoise oilFR
 bay leaf oilFL/FR
 beeswax absoluteFL/FR
 benzoin resinoidFL/FR
 benzophenoneFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl cinnamateFL/FR
 benzyl isoeugenolFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
 bergamot oilFL/FR
 blood orange oilFL/FR
 bois de rose oilFL/FR
isobutyl cinnamateFL/FR
isobutyl quinolineFR
isobutyl salicylateFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cedarwood oils 
 cinnamyl alcoholFL/FR
 cistus oilFL/FR
 citronellolFL/FR
 citrus carbaldehydeFR
 clary sage oilFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 coumarinFR
para-cresyl caprylateFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
 decyl acetateFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 diphenyl oxideFL/FR
 dodecanalFL/FR
 dodecanolFL/FR
 ethyl heptanoateFL/FR
 ethyl laurateFL/FR
 ethyl phenyl acetateFL/FR
isoeugenyl acetateFL/FR
 fir balsam absoluteFR
 fir needle oilFL/FR
 floral pyranolFR
 galbanum oilFL/FR
 gardenia oxideFR
 geraniolFL/FR
 green acetateFR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
 hexyl acetateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 hexyl tiglateFL/FR
 ho leaf oilFR
 hyacinth etherFR
 ionones 
2,4-ivy carbaldehydeFL/FR
 juniper berry oilFL/FR
 labdanum resinoidFR
 lavender absoluteFL/FR
 leerallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 methyl benzoateFL/FR
 methyl cinnamateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl ionones 
 methyl isoeugenolFL/FR
2-methyl undecanalFL/FR
 methyl undecylenateFL/FR
 mimosa absoluteFL/FR
 muguet carboxaldehydeFR
 musks 
 narcissus absoluteFR
 nerolFL/FR
gamma-nonalactoneFL/FR
 oakmoss absoluteFL/FR
 ocean propanalFL/FR
 orange oilFL/FR
 orris pyridineFR
 patchouli ethanoneFR
 petitgrain oilFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propyl alcoholFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 tobacco dodecaneFR
 tonka bean absoluteFR
gamma-undecalactoneFL/FR
 verymossFR
 vetiver oilFL/FR
 violet methyl carbonateFR
 woody acetateFR
 woody amyleneFR
potential uses :
 amber
 antimicrobial agents
 balsam
 fir
 floral
 oriental
 solvents
 sweet pea pois de senteur
natural occurrence in :    note
 bilberry - 0.001 mg/kg S
data pagecascarilla bark oil @ 0.01% S
data pageosmanthus absolute @ 0.04% S
 sapodilla fruit - trace amount S

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