butyl formate
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IUPAC name :butyl formate
InChI :InChI=1/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
InChIKey :NMJJFJNHVMGPGM-UHFFFAOYAQ
SMILES :CCCCOC=O
cas number :592-84-7
(EINECS) number :209-772-5
eu annex :607-017-00-8
beilstein number :1742108
fema number :2196
coe number :501
jecfa number :118
fl. number :09.163
molar refractivity :27.14 ± 0.3 cm3
parachor :259.6 ± 4.0 cm3
index of refraction :1.389 ± 0.02
surface tension :26.2 ± 3.0 dyne/cm
density :0.890 ± 0.06 g/cm3
polarizability :10.76 ± 0.5 10-24cm3
XlogP : 1.40
XlogP3-AA : 1.40
molecular weight : 102.1317000 (IUPAC)
formula :C5 H10 O2
NMR Predictor :Predict
 
 
export tariff code :2915.13.0000
fda reg :172.515

Suppliers :
Grau Aromatics :BUTYL-FORMATE
NI, Kosher
Inoue :BUTYL FORMATE
Penta :butyl formate
Pfaltz & Bauer :Butyl Formate
Sigma-Aldrich-SAFC :Butyl formate
≥97%
Odor:  plum; wine-like
TCI AMERICA :Butyl Formate
>95.0%(GC)

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 plum rum brandy

properties :
appearence :colorless clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.89200 @ 25.00 °C.
refractive index :1.38900 to 1.38910 @ 20.00 °C.
melting point : -90.00 °C. @ 760.00 mm Hg
boiling point : 106.00 to 107.00 °C. @ 760.00 mm Hg
vapor pressure :28.90000 mm/Hg @ 25.00 °C.
flash point : 57.00  °F.  TCC  ( 13.89 °C. )
logP (o/w) : 1.30

safety :
most important hazard(s) :Xi - Irritant
  R 11 - Highly flammable.
R 36/37 - Irritating to eyes and respiratory system.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
S 23 - Do not breath vapour.
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) :
  Oral-Rabbit    2656.00  mg/kg
Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Dermal Toxicity(LD50) :
  Not determined
Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
Maximised Survey-derived Daily Intakes (MSDI-EU) :21.00 (μg/capita/day)
 
recommendation for butyl formate usage levels up to :
  0.5000 % in the fragrance concentrate.
recommendation for butyl formate usage levels up to :
  15.0000 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
NIOSH International Chemical Safety Cards :search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 1128
 
WGK Germany :1
 
 
 
 butyl formate
(EINECS) number :209-772-5
RTECS :592-84-7
chemidplus :000592847
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :592-84-7
dtp/nci :6969

references :
 butyl formate
fl. number :09.163
jecfa number :118
NIST Chemistry WebBook :2497919023
pubchem :154919

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
N-butyl formate
 butyl methanoate
N-butyl methanoate
 formic acid butyl ester

soluble in :
 alcohol
 water, 7560 mg/L @ 27C

insoluble in :
 water

(odor and/or flavor) blends with :
 acetaldehyde diisoamyl acetal
 allyl hexanoate
 allyl phenyl acetate
isoamyl formate
isoamyl pyruvate
para-anisyl acetate
para-anisyl butyrate
 apple crotonate
 apricot isobutyrate
 benzyl methyl ether
3-benzyl-4-heptanone
 berry pentadienoate
 bois de rose oil
isobutyl acetate
 butyl acetoacetate
isobutyl acetoacetate
 butyl anthranilate
isobutyl butyrate
isobutyl decanoate
 citronellyl formate
 coranol
 cubeb oil
 cyclohexanone diethyl acetal
beta-damascenone
(E)-beta-damascone
(Z)-beta-damascone
beta-damascone
 decyl propionate
 dihydrolinalool
 dimethyl benzyl carbinyl butyrate
alpha,alpha-dimethyl benzyl isobutyrate
3,6-dimethyl-3-octanol
 ethyl (E)-crotonate
 ethyl 2-methyl-2-pentenoate
 ethyl 4-phenyl butyrate
 ethyl acetate
 ethyl cinnamate
 ethyl cyclopentenolone
 ethyl decanoate
 ethyl heptanoate
 ethyl hydrocinnamate
 ethyl linalool
 ethyl linalyl acetal
 ethyl linalyl acetate
 ethyl linalyl ether
 ethyl nonanoate
 ethyl octanoate
 ethyl propionate
 ethyl pyruvate
 fig crotonate
 fruity carboxylate
 geranyl methyl tiglate
 guaiyl butyrate
2-heptenoic acid
 heptyl acetate
 heptyl formate
3-hexanone
2-hexen-1-al
(E)-2-hexen-1-yl formate
(E)-2-hexen-1-yl phenyl acetate
1-hexen-3-ol
1-hexen-3-yl acetate
 hexyl formate
 hexyl nonanoate
 ho leaf oil
 ho wood oil
 linalool
dextro-linalool
laevo-linalool
 linalool oxide
 linalyl anthranilate
 linalyl propionate
2-methyl allyl butyrate
 methyl citronellate
 methyl formate
 methyl propionate
S-(methyl thio) hexanoate
 methyl tiglate
 octyl phenyl acetate
2-pentanone
 petitgrain mandarin oil
1-phenyl propyl butyrate
2-phenyl propyl butyrate
3-phenyl propyl isovalerate
 plum crotonate
 prenyl formate
isopropyl butyrate
 propyl formate
isopropyl propionate
 propyl salicylate
 pyruvaldehyde
 tetrahydrofurfuryl acetate
 tetrahydrolinalool
4-(para-tolyl)-2-butanone

(odor and/or flavor) used in :
 peau d'espagne
 plum
 plum greengage plum
 plum mirabelle plum
 rum

natural occurrence in :
pear



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