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
Advanced Biotech :diethyl succinate
98% min. synthetic
Apple :Diethyl succinate
Berje :Diethyl Succinate
Penta :diethyl succinate
Sigma-Aldrich-SAFC :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 :¹
at 100.00 %.  
mild fruity cooked apple ylang
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 :
Maximised Survey-derived Daily Intakes (MSDI-EU) :120.00 (μg/capita/day)
 
recommendation for diethyl succinate usage levels up to :
  12.0000 % in the fragrance concentrate.
recommendation for diethyl succinate 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

Cosmetics :
Cosmetic uses : emollients
masking agents
plasticisers
solvents

other :
reference : Luebke, William tgsc, (1994)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
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

(odor and/or flavor) blends with :
isoamyl 3-methyl thiopropionate
isoamyl propionate
 benzyl methyl ether
 buchu mercaptan
 cassis pentanone
 champaca absolute
 citronellyl acetate
para-cresyl caprylate
 ethyl (E,Z)-2,4-decadienoate
 ethyl 3-octenoate
 ethyl ortho-anisate
 geranyl benzoate
 geranyl methyl tiglate
 heptanal dimethyl acetal
 maltyl isobutyrate
 methyl 2-(methyl thio) butyrate
para-methyl anisole
 methyl thiomethyl butyrate
2-octen-4-one
 passiflora acetate
1-penten-3-ol
 phenethyl acetate
 prenyl benzoate
 propyl isobutyrate
 terpinyl benzoate
 tropical 3-thiobutyrate
 tropical indene
 tropical ionone
 tropical thiazole
 tuberose absolute
 tuberose absolute concrete
 tuberose acetate
 viridiflorol

(odor and/or flavor) used in :
 currant
 emollients
 plasticisers
 raspberry
 solvents
 strawberry
 ylang ylang cananga

natural occurrence in :
apple
brandy
cocoa
grape
data pagestar fruit oil cuba @ trace%
whiskey
wine



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