methyl butyrate
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IUPAC name :methyl butanoate
InChI :InChI=1/C5H10O2/c1-3-4-5(6)7-2/h3-4H2,1-2H3
InChIKey :UUIQMZJEGPQKFD-UHFFFAOYAW
SMILES :CCCC(=O)OC
cas number :623-42-7
(EINECS) number :210-792-1
beilstein number :1740743
fema number :2693
coe number :263
jecfa number :149
fl. number :09.038
molar refractivity :26.98 ± 0.3 cm3
parachor :255.8 ± 4.0 cm3
index of refraction :1.387 ± 0.02
surface tension :24.8 ± 3.0 dyne/cm
density :0.891 ± 0.06 g/cm3
polarizability :10.69 ± 0.5 10-24cm3
XlogP : 1.10
molecular weight : 102.1317000 (IUPAC)
formula :C5 H10 O2
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515
Suppliers :
Advanced Biotech :methyl butyrate
98% min. natural
Odor:  Fruity, Pineapple
Berje :Methyl Butyrate
Cargill :METHYL BUTYRATE
natural, Kosher
Odor:  Ethereal, Fruity
Fontarome :METHYL BUTYRATE
Odor:  Apple-like odor with banana-pineapple undertone
Frutarom :METHYL BUTYRATE
≥99.00%, NI, Kosher
Odor:  Apple, Fruity, Sweet
Suggested Uses: Apple, Cheese, Cranberry, Dairy Products, Hard Fruits, Meat, Melon, Raspberry, Soft Fruits
Frutarom :NATURAL METHYL BUTYRATE
≥98.00%, natural, Kosher
Odor:  Apple, Fruity, Sweet
Suggested Uses: Apple, Cheese, Cranberry, Dairy Products, Hard Fruits, Meat, Melon, Raspberry, Soft Fruits
Grau Aromatics :METHYL-BUTYRATE
FCC, NI, Kosher
Mooreganics :Methyl Butyrate
Natural (Organic Compliant)
Odor:  APPLE-LIKE
Penta :methyl butyrate
Penta :methyl butyrate
natural
SAFC Global® :Methyl butyrate
≥98%, Kosher, FG
Odor:  apple; ethereal
SAFC Global® :Methyl butyrate
≥98%, natural, Kosher, FG
Odor:  apple; ethereal
Vigon :Methyl Butyrate
organoleptics :
odor type :fruity
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description:
at 10.00 % in dipropylene glycol.  		fruity apple sweet banana pineapple
odor description:
at 1.00 %.  		Pungent, etherial, fruity, perfumey and fusel with a fermented, cultured, creamy undernote
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
taste description:
at 10.00 ppm.  		Impacting, fusel, fruity and estry with a cultured dairy, acidic depth
Mosciano, Gerard P&F 23, No. 1, 33, (1998)
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.89300 to 0.89900 @ 25.00 °C.
pounds per gallon - calc. : 7.431 to 7.481
refractive index :1.38500 to 1.39000 @ 20.00 °C.
boiling point : 102.00 to 103.00 °C. @ 760.00 mm Hg
boiling point : 33.00 to 34.00 °C. @ 50.00 mm Hg
acid value : 1.00  max.  KOH/g
vapor pressure :32.30000 mm/Hg @ 25.00 °C.
vapor density :3.5 ( Air = 1 )
flash point : 53.00  °F.  TCC  ( 11.67 °C. )
logP (o/w) : 1.29
safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 16 - Keep away from sources of ignition - No Smoking.
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 : 8 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    >5000.00  mg/kg

Oral-Rabbit    3380.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  3560.00  mg/kg

Inhalation Toxicity(LC50) : 
  Inhalation-Mouse  18000.00  mg/m3/2H
  
 
safety in use :
Category :cosmetic and flavor agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :220.00 (μg/capita/day)
 
recommendation for methyl butyrate fragrance usage levels up to :
 not for fragrance use.
recommendation for methyl butyrate flavor usage levels up to :
  200.0000 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
NLM Hazardous Substances Data Bank :search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1237
 
WGK Germany :1
 
 
 
 
methyl butanoate
(EINECS) number :210-792-1
RTECS :ET5500000 for cas# 623-42-7
chemidplus :000623427
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :623-42-7
dtp/nci :9380
references :
 
methyl butanoate
fl. number :09.038
jecfa number :149
NIST Chemistry WebBook :1869026935
pubchem :155499
Flavornet :623-42-7
Cosmetics :
Cosmetic uses : perfuming agents
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 :
 butanoic acid methyl ester
 butyric acid methyl ester
 methyl butanoate
 methyl N-butanoate
 methyl N-butyrate
soluble in :
 alcohol
 water, 15000 mg/L @ 25C
insoluble in :
 water
potential blenders :    note
 acetaldehydeFL
 acetaldehyde diisoamyl acetalFL/FR
 allyl heptanoateFL/FR
 allyl isovalerateFL/FR
 allyl octanoateFL/FR
 allyl salicylateFR
 amyl 2-methyl butyrateFL/FR
 amyl acetateFL/FR
isoamyl acetateFL/FR
 amyl alcoholFL
isoamyl alcoholFL
 amyl butyrateFL/FR
isoamyl butyrateFL/FR
 amyl formateFL/FR
 amyl heptanoateFL/FR
isoamyl heptanoateFL/FR
isoamyl hexanoateFL/FR
 amyl isobutyrateFL/FR
isoamyl isobutyrateFL/FR
 amyl isovalerateFL/FR
isoamyl propionateFL/FR
isoamyl valerateFL/FR
 apple ketalFL/FR
 benzyl isovalerateFL/FR
 benzyl methyl etherFL/FR
 benzyl propionateFL/FR
isobutyl 2-butenoateFL/FR
 butyl acetateFL/FR
isobutyl acetateFL/FR
 butyl acetoacetateFL/FR
 butyl alcoholFL/FR
isobutyl formateFL/FR
 butyl heptanoateFL/FR
 butyl isobutyrateFL/FR
 butyl isovalerateFL/FR
isobutyl isovalerateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
isobutyl propionateFL/FR
 cognac heptanoneFL/FR
 cognac oil whiteFL/FR
 cyclohexyl butyrateFL/FR
 cyclohexyl formateFL/FR
 cyclohexyl isovalerateFL/FR
 cyclohexyl propionateFL/FR
alpha-damasconeFL/FR
gamma-damasconeFR
3-decen-2-oneFL/FR
 diethyl 1-malateFL
 diethyl maleateFL
 diisoamyl thiomalateFL
 ethyl acetateFL/FR
2-ethyl butyl acetateFL/FR
2-ethyl butyraldehydeFL
 ethyl decanoateFL/FR
 ethyl hexanoateFL/FR
 ethyl isovalerateFL/FR
 ethyl octanoateFL/FR
 ethyl pyruvateFL/FR
 ethyl valerateFL/FR
2-ethyl-4-butanolFL/FR
 fruity ketalFL/FR
 furfuryl acetateFL/FR
 furfuryl propionateFL
 geranyl acetoacetateFL/FR
 geranyl isovalerateFL/FR
 geranyl methyl ethyl acetateFL/FR
(Z)-3-hepten-1-yl acetateFL/FR
2-heptenoic acidFL
 heptyl 2-methyl butyrateFL
 hexanolFL/FR
(E)-2-hexen-1-alFL/FR
(Z)-3-hexen-1-al diethyl acetalFL/FR
(E)-2-hexen-1-al dimethyl acetalFL
(Z)-3-hexen-1-al dimethyl acetal 
(E)-2-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
(Z)-3-hexen-1-yl acetateFL/FR
(E)-2-hexen-1-yl butyrateFL/FR
(Z)-3-hexen-1-yl isobutyrateFL/FR
(E)-2-hexen-1-yl isovalerateFL/FR
(E)-2-hexen-1-yl propionateFL/FR
(E)-2-hexen-1-yl valerateFL
(Z)-3-hexen-1-yl valerateFL/FR
 hexyl 2-methyl butyrateFL/FR
 hexyl acetateFL/FR
 hexyl butyrateFL/FR
 hexyl formateFL/FR
 hexyl isobutyrateFL/FR
 linalyl butyrateFL/FR
 marine formateFR
 methyl (E)-2-hexenoateFL
 methyl 4-methyl valerateFL
 methyl acetateFL
2-methyl allyl butyrateFL
2-methyl butyl acetateFL/FR
 methyl citronellateFL/FR
 methyl ethyl ketoneFL
 methyl isovalerateFL/FR
S-(methyl thio) hexanoateFL
 methyl thiol isovalerateFL
2-methyl valeraldehydeFL
 methyl valerateFL/FR
 nonyl isovalerateFL/FR
(E)-2-octen-1-alFL/FR
(Z)-5-octen-1-yl propionateFL/FR
2-pentanolFL
2-pentanoneFL/FR
(E)-2-penten-1-alFL/FR
(Z)-2-penten-1-olFL/FR
 phenethyl hexanoateFL/FR
 pineapple pentenoateFL/FR
 prenyl acetateFL/FR
 propyl acetateFL/FR
isopropyl acetateFL/FR
 propyl alcoholFL/FR
isopropyl butyrateFL/FR
 propyl heptanoateFL/FR
 propyl isovalerateFL/FR
isopropyl isovalerateFL/FR
isopropyl octanoateFL/FR
isopropyl propionateFL/FR
 valeraldehydeFL/FR
 violet methyl carbonateFR
potential uses :
 apple
 banana
 berry
 cheese blue cheese
 cheese cheddar cheese
 coffee
 cranberry
 currant
 feyoa
 fig
 grape
 guava
 huckleberry bilberry
 melon watermelon muskmelon cantaloupe
 nut
 olive
 papaya
 passion fruit
 pineapple
 pumpkin
 quince
 raspberry
 rum
 tutti frutti
natural occurrence in :    note
 apple juice  
 beef  
 bilberry S
data pagechampaca concrete @ trace% S
 cheese bleu cheese  
 cheese cheddar cheese  
 coffee  
 cranberry S
 currant  
 feyoa  
 grape  
 grapefruit juice  
 guava S
data pageguava fruit headspace reunion @ 0.10% S
 honey  
 kiwi fruit S
 mango S
 melon  
 mushroom  
 papaya  
 passion fruit S
 pepper  
 pineapple  
 strawberry S
 wine  

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