butyl butyrate
 
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IUPAC name :butyl butanoate
InChI :InChI=1/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChIKey :XUPYJHCZDLZNFP-UHFFFAOYAI
SMILES :CCCCOC(=O)CCC
cas number :109-21-7
(EINECS) number :203-656-8
eu annex :607-031-00-4
beilstein number :1747101
fema number :2186
coe number :268
jecfa number :151
fl. number :09.042
molar refractivity :40.88 ± 0.3 cm3
parachor :375.1 ± 4.0 cm3
index of refraction :1.412 ± 0.02
surface tension :27.3 ± 3.0 dyne/cm
density :0.878 ± 0.06 g/cm3
polarizability :16.20 ± 0.5 10-24cm3
xlogp : 2.40
molecular weight : 144.2114400
formula :C8 H16 O2
 
 
export tariff code :2915.60.0000
fda reg :172.515

Suppliers :
Advanced Biotech :butyl butyrate
98% min. natural
Odor:  Pear-pineapple
Cargill - Alfrebro :BUTYL BUTYRATE
natural, Kosher
Elan :butyl butyrate
FCC, Kosher
Mooreganics :Butyl Butyrate
Natural (Organic Compliant)
Oxford :BUTYL BUTYRATE
≥98.00%, NI, Kosher
Odor:  Fruity, Pineapple, Sweet
Penta :butyl butyrate
Sigma-Aldrich-SAFC :Butyl butyrate
≥98%, FCC, Kosher, FG
Odor:  apple; banana; berry; peach; pear
Sigma-Aldrich-SAFC :Butyl butyrate
≥98%, natural, FCC, Kosher
Odor:  apple; banana; berry; peach; pear
Ungerer :Butyl Butyrate
Vigon :Butyl Butyrate Normal
Natural
Odor:  FRUITY, PINEAPPLE-LIKE
Vigon :Butyl Butyrate Normal
FCC
Odor:  FRUITY, PINEAPPLE-LIKE

organoleptics :
odor type :fruity
odor strength :medium
odor description :¹
at 100.00 %.  
fine fruity banana pineapple sweet
odor sample from :Fritzsche Dodge & Olcott, Inc.
substantivity :8  Hour(s)

properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.86700 to 0.87100 @ 25.00 °C.
pounds per gallon - calc. : 7.214 to 7.248
refractive index :1.40500 to 1.40700 @ 20.00 °C.
boiling point : 164.00 to 165.00 °C. @ 760.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :1.81000 mm/Hg @ 25.00 °C.
vapor density :4.9 ( Air = 1 )
flash point : 121.00  °F.  TCC  ( 49.44 °C. )
logp : 2.83
shelf life : 24.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.

safety :
most important hazard(s) :Xi - Irritant
  R 10 - Flammable.
R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 37 - Wear suitable gloves.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) :
  Oral-Rabbit    9520.00  mg/kg

Intraperitoneal-Rat    2300.00  mg/kg

Intraperitoneal-Mouse    8900.00  mg/kg

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

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :390.00 (μg/capita/day)
 
recommendation for butyl butyrate usage levels up to :
  8.0000 % in the fragrance concentrate.
recommendation for butyl butyrate usage levels up to :
  1500.0000 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
Chemical Carcinogenesis Research Information System :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3272
 
WGK Germany :2
 
 
 
 butyl butanoate
(EINECS) number :203-656-8
RTECS :ES8120000 for 109-21-7
chemidplus :000109217
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :109-21-7
dtp/nci :8458

references :
 butyl butanoate
fl. number :09.042
jecfa number :151
NIST Chemistry WebBook :1949011583
pubchem :151097

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1987)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 butanoic acid butyl ester
 butyl butanoate
N-butyl butanoate
1-butyl butyrate
N-butyl butyrate
N-butyl N-butyrate
 butyric acid butyl ester

soluble in :
 alcohol
 fixed oils
 water, 500 mg/L @ 20C

insoluble in :
 water

(odor and/or flavor) blends with :
 allyl 10-undecenoate
 allyl 3,5,5-trimethyl hexanoate
 allyl amyl glycolate
 allyl butyrate
 allyl cinnamate
 allyl cyclohexyl acetate
 allyl cyclohexyl butyrate
 allyl cyclohexyl propionate
 allyl heptanoate
 allyl hexanoate
 allyl isovalerate
 allyl nonanoate
 allyl octanoate
 allyl phenoxyacetate
 allyl propionate
 allyl salicylate
 allyl sorbate
(E,E)-allyl sorbate
isoamyl 3-methyl thiopropionate
 amyl acetate
isoamyl acetate
 amyl butyrate
isoamyl butyrate
 amyl heptanoate
isoamyl heptanoate
 amyl hexanoate
isoamyl hexanoate
 amyl isobutyrate
isoamyl isobutyrate
isoamyl octanoate
 amyl propionate
isoamyl propionate
 amyl valerate
 benzyl ethyl ether
 benzyl isovalerate
 benzyl octanoate
 benzyl propionate
 bois de rose oil
isobutyl 2-butenoate
 butyl acetate
isobutyl acetate
isobutyl butyrate
isobutyl furyl propionate
 butyl hexanoate
isobutyl hexanoate
 butyl isobutyrate
isobutyl isobutyrate
 butyl isovalerate
isobutyl propionate
 butyl valerate
 cherry pentenoate
 cinnamyl isobutyrate
 cognac heptanone
 cyclohexyl butyrate
 cyclohexyl formate
 cyclohexyl hexanoate
 cyclohexyl isovalerate
 cyclohexyl propionate
 diethyl maleate
 dihydrolinalool
3,6-dimethyl-3-octanol
 ethyl (E)-2-octenoate
 ethyl (E)-4-decenoate
 ethyl (Z)-4-octenoate
 ethyl 3-(2-furyl) propanoate
 ethyl 3-hexenoate
 ethyl 3-hydroxyhexanoate
 ethyl 3-methyl valerate
2-ethyl butyl acetate
 ethyl butyrate
 ethyl cyclohexane propionate
 ethyl heptanoate
 ethyl hexanoate
 ethyl isovalerate
 ethyl levulinate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl methyl mercaptopropionate
 ethyl octanoate
 ethyl propionate
 ethyl valerate
 furfuryl acetate
 furfuryl isovalerate
 furfuryl propionate
 furfuryl valerate
 galbanum ketone
 galbanum oxyacetate
 geranyl isovalerate
4-heptanone
(Z)-3-hepten-1-yl acetate
(E)-2-hexen-1-al
(E)-2-hexen-1-ol
3-hexen-1-yl 2-methyl butyrate
(E)-3-hexen-1-yl acetate
(Z)-3-hexen-1-yl acetate
(E)-2-hexen-1-yl butyrate
(E)-2-hexen-1-yl isovalerate
(E)-2-hexen-1-yl valerate
(Z)-3-hexen-1-yl valerate
 hexyl acetate
 hexyl formate
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
 linalyl butyrate
 linalyl hexanoate
 maltyl propionate
 melon valerate
 methyl (E)-2-hexenoate
 methyl (Z)-4-octenoate
 methyl 2-hexenoate
 methyl 4-(methyl thio) butyrate
 methyl 4-methyl valerate
2-methyl butyl acetate
 methyl butyrate
 methyl hexanoate
 methyl isobutyrate
 methyl isovalerate
 methyl octenoate
 methyl valerate
2-methyl-3,(5 or 6)-ethoxypyrazine
(E)-2-octen-1-al
(Z)-5-octen-1-yl propionate
 octyl phenyl acetate
2-pentanone
 phenethyl hexanoate
2-phenyl propyl isobutyrate
 pineapple heptadienone 10%
 pineapple hydroxyhexanoate
 pineapple pentenoate
 prenyl acetate
isopropyl 2-methyl butyrate
isopropyl acetate
 propyl butyrate
isopropyl butyrate
 propyl heptanoate
 propyl hexanoate
isopropyl hexanoate
 propyl isobutyrate
isopropyl isobutyrate
isopropyl isovalerate
isopropyl octanoate
 propyl propionate
isopropyl propionate
 sorbyl isobutyrate
 sorbyl propionate
 tetrahydrofurfuryl butyrate
 tetrahydrolinalool
 tropical 3-thiobutyrate
 tropical ionone
 tropical oxathiane
2-undecanone
 vanilla carboxylate
 violet methyl carbonate

(odor and/or flavor) used in :
 apple
 apricot
 banana
 butter
 butterscotch
 citrus
 fruit juicy fruit
 grape
 green
 mango
 orange
 passion fruit
 pear
 pineapple
 plum
 raspberry
 strawberry
 woodruff asperula

natural occurrence in :
apple
apple juice
banana
berries
cheese
grape
data pageheracleum paphlagonicum czeczott fruit oil turkey @ 0.20%
honey
data pagelavandin oil abrialis @ 0.03%
data pagelavandin oil grosso @ 0.04%
mango
mushroom
orange juice
data pageosmanthus absolute @ 0.02%
passion fruit
pear
plum
soya bean
strawberry



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