diethyl succinate
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IUPAC name :diethyl butanedioate
InChI :InChI=1/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3
InChIKey :DKMROQRQHGEIOW-UHFFFAOYAX
SMILES :CCOC(=O)CCC(=O)OCC
cas number :123-25-1
(EINECS) number :204-612-0
beilstein number :0907645
fema number :2377
coe number :438
jecfa number :617
fl. number :09.444
molar refractivity :42.66 ± 0.3 cm3
parachor :399.8 ± 4.0 cm3
index of refraction :1.422 ± 0.02
surface tension :32.4 ± 3.0 dyne/cm
density :1.039 ± 0.06 g/cm3
polarizability :16.91 ± 0.5 10-24cm3
XlogP : 0.80
molecular weight : 174.1943600 (IUPAC)
formula :C8 H14 O4
BioActivity Analysis :74489
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :172.515
Suppliers :
Advanced Biotech :diethyl succinate
98% min. natural
Odor:  Pleasant
Advanced Biotech :diethyl succinate
98% min. synthetic
Odor:  Pleasant
Apple :Diethyl succinate
Berje :Diethyl Succinate
Penta :diethyl succinate
SAFC Global® :Diethyl succinate
≥99%, FCC, Kosher, FG
Odor:  apple; apricot; chocolate; cranberry; grape; musty; floral; fruity; peach; pear; waxy; wine-like; earthy.
Tokyo Chemical Industry :Diethyl Succinate
>99.0%(GC)
Vigon :Diethyl Succinate
organoleptics :
odor type :fruity
odor strength :low
odor description:
at 100.00 %.  		mild fruity cooked apple ylang
Luebke, William tgsc, (1994)
odor sample from :Morflex Chemical Company, Inc.
substantivity :20  Hour(s)
properties :
appearence :colorless clear liquid
assay : 99.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :1.04000 to 1.04400 @ 25.00 °C.
pounds per gallon - calc. : 8.654 to 8.687
refractive index :1.41800 to 1.42000 @ 20.00 °C.
melting point : -20.00 °C. @ 760.00 mm Hg
boiling point : 217.00 to 218.00 °C. @ 760.00 mm Hg
boiling point : 105.00 °C. @ 15.00 mm Hg
acid value : 2.00  max.  KOH/g
vapor pressure :0.43900 mm/Hg @ 25.00 °C.
vapor density :6.0 ( Air = 1 )
flash point : 218.00  °F.  TCC  ( 103.33 °C. )
logP (o/w) : 1.26
safety :
most important hazard(s) :Xi - Irritant
  R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
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 36/39 - Wear suitable clothing and eye/face protection.
Human experience : 4 % solution: no irritation or sensitization.
Oral Toxicity(LD50) : 
  Oral-Rat    8530.00  mg/kg
(Smyth et al., 1951a)

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) :120.00 (μg/capita/day)
 
recommendation for diethyl succinate fragrance usage levels up to :
  12.0000 % in the fragrance concentrate.
recommendation for diethyl succinate flavor usage levels up to :
  50.0000 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
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :2
 
 
 
 
diethyl butanedioate
(EINECS) number :204-612-0
RTECS :123-25-1
chemidplus :000123251
EPA Substance Registry Services :123-25-1
dtp/nci :8875
references :
 
diethyl butanedioate
fl. number :09.444
jecfa number :617
NIST Chemistry WebBook :2008211857
pubchem :173286
Flavornet :123-25-1
Cosmetics :
Cosmetic uses : emollients
masking agents
plasticisers
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 :
 butane dioic acid diethyl ester
 diethyl butane dioate
 diethyl butanedioate
 diethyl ethane dicarboxylate
 ethyl succinate
 succinic acid diethyl ester
soluble in :
 alcohol
 fixed oils
 water, 19100 mg/L @ 25C
insoluble in :
 paraffin oil
potential blenders :    note
isoamyl 3-methyl thiopropionateFL
isoamyl propionateFL/FR
 benzyl methyl etherFL/FR
 buchu mercaptanFL/FR
 cassis pentanoneFL/FR
 champaca absoluteFR
 citronellyl acetateFL/FR
para-cresyl caprylateFL/FR
 ethyl (E,Z)-2,4-decadienoateFL/FR
 ethyl 3-octenoateFL
 ethyl ortho-anisateFL/FR
 geranyl benzoateFL/FR
 geranyl methyl tiglate 
 heptanal dimethyl acetalFL/FR
 maltyl isobutyrateFL/FR
 methyl 2-(methyl thio) butyrateFL
para-methyl anisoleFL/FR
 methyl thiomethyl butyrateFL
2-octen-4-oneFL/FR
 passiflora acetateFL/FR
1-penten-3-olFL/FR
 phenethyl acetateFL/FR
 prenyl benzoateFL/FR
 propyl isobutyrateFL/FR
 terpinyl benzoateFR
 tropical 3-thiobutyrateFL/FR
 tropical indeneFR
 tropical iononeFL/FR
 tropical thiazoleFL/FR
 tuberose absoluteFL/FR
 tuberose absolute concreteFL/FR
 tuberose acetateFR
 viridiflorolFL/FR
potential uses :
 currant
 emollients
 plasticisers
 raspberry
 solvents
 strawberry
 ylang ylang cananga
natural occurrence in :    note
 apple  
 brandy  
 cocoa S
 grape  
data pagestar fruit oil cuba @ trace% S
 whiskey  
 wine  

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