2-ethyl butyric acid
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IUPAC name :2-ethylbutanoic acid
InChI :InChI=1/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKey :OXQGTIUCKGYOAA-UHFFFAOYAD
SMILES :CCC(CC)C(=O)O
cas number :88-09-5
(EINECS) number :201-796-4
beilstein number :1098634
fema number :2429
coe number :2001
jecfa number :257
fl. number :08.045
molar refractivity :31.36 ± 0.3 cm3
parachor :290.0 ± 4.0 cm3
index of refraction :1.425 ± 0.02
surface tension :31.3 ± 3.0 dyne/cm
density :0.947 ± 0.06 g/cm3
polarizability :12.43 ± 0.5 10-24cm3
XlogP : 1.60
molecular weight : 116.1582800
formula :C6 H12 O2
BioActivity Analysis :74375
NMR Predictor :Predict
 
 
export tariff code :2915.60.0000
fda reg :172.515

Suppliers :
Berje :2-Ethyl Butyric Acid
Inoue :2-ETHYL BUTYRIC ACID
Penta :2-ethyl butyric acid
Sigma-Aldrich-SAFC :2-Ethyl butyric acid
≥98%, FCC
Odor:  berry; caramel; sour

organoleptics :
odor type :acidic
odor strength :medium ,
recommend smelling in a 10.00 % solution or less
odor description :¹
at 10.00 % in propylene glycol.  
acidic fruity whiskey dry berry
odor sample from :Berje Inc.
substantivity :124  Hour(s)

properties :
appearence :yellow brown clear liquid
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :Yes
specific gravity :0.91700 to 0.92200 @ 25.00 °C.
pounds per gallon - calc. : 7.630 to 7.672
refractive index :1.41300 @ 20.00 °C.
melting point : -15.00 to -13.00 °C. @ 760.00 mm Hg
boiling point : 99.00 to 101.00 °C. @ 18.00 mm Hg
boiling point : 193.00 °C. @ 760.00 mm Hg
vapor pressure :0.18800 mm/Hg @ 25.00 °C.
flash point : 190.00  °F.  TCC  ( 87.78 °C. )
logP (o/w) : 1.68

safety :
most important hazard(s) :C - Corrosive.
  R 21 - Harmful in contact with skin.
R 34 - Causes burns.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) :
  Oral-Rat    2200.00  mg/kg

Dermal Toxicity(LD50) :
  Skin-Rabbit  520.00  ul/kg

Inhalation Toxicity(LC50) :
  Not determined
 

safety in use :
 
recommendation for 2-ethyl butyric acid usage levels up to :
 not for fragrance use.
recommendation for 2-ethyl butyric acid usage levels up to :
  35.0000 ppm in the flavor.

safety references :
EPI System :view
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2810
 
WGK Germany :1
 
 
 
 2-ethylbutanoic acid
(EINECS) number :201-796-4
RTECS :ET1400000 for 88-09-5
chemidplus :000088095
EPA Substance Registry Services :88-09-5
dtp/nci :8758

references :
 2-ethylbutanoic acid
fl. number :08.045
jecfa number :257
NIST Chemistry WebBook :3741010454
pubchem :149924

Cosmetics :
Cosmetic uses : perfuming agents

other :
reference : Luebke, William tgsc, (1995)¹
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 diethyl acetic acid
2-ethyl butanoic acid
alpha-ethyl butyric acid
2-ethylbutanoic acid
3-pentane carboxylic acid

soluble in :
 alcohol
 water, 18000 mg/L @ 20C

(odor and/or flavor) blends with :
 acetaldehyde methyl hexyl acetal
 acetoin
 acetoin butyrate
 acetyl methyl anthranilate
 acetyl nonyryl
 allyl benzoate
 allyl butyrate
 allyl hexanoate
 allyl octanoate
 allyl propionate
 allyl tiglate
 ambrette seed absolute
delta6-isoambrettolide
isoamyl 2-methyl butyrate
isoamyl 3-methyl thiopropionate
 amyl butyrate
isoamyl isovalerate
isoamyl propionate
para-anisyl propanal
 artemisyl ketone
 benzyl butyrate
 benzyl isobutyrate
3-benzyl-4-heptanone
 berry hexanoate
 berry pentadienoate
 bisabolene
 blackberry thiophenone
 bornyl valerate
 buchu mercaptan
 butyl anthranilate
isobutyl anthranilate
isobutyl butyrate
 butyl butyryl lactate
 butyl hexanoate
isobutyl hexanoate
isobutyl isobutyrate
isobutyl isovalerate
isobutyl methyl ketone
 butyl valerate
isobutyl-3-(methyl thio) butyrate
 butyric acid
 campholene acetate
alpha-campholenic alcohol
 cassis pentanone
 citronellyl acetate
 coconut decanone
 conifer acetate
ortho-cresyl isobutyrate
 cyclohexyl carboxylic acid
 cyclohexyl ethyl acetate
 dairy lactone
beta-damascenone
alpha-damascone
 davana oil
delta-decalactone
 dihydro-alpha-ionone
isodihydrolavandulal
1,3-dimethoxybenzene
2,4-dimethyl-2-pentenoic acid
 dipropyl trisulfide
2,5-dithiahexane
 ethyl (E,Z)-2,4-decadienoate
 ethyl 2-hydroxy-3-methyl valerate
 ethyl 2-methyl-2-pentenoate
 ethyl 2-octenoate
 ethyl 3-octenoate
 ethyl 3-oxohexanoate
 ethyl cinnamate
 ethyl levulinate
 ethyl maltol
 ethyl methyl-para-tolyl glycidate
 ethyl nonanoate
 ethyl ortho-anisate
 ethyl valerate
 filbert hexenone
 fir balsam absolute
 fruity ketal
 furfuryl isovalerate
(E)-furfurylidene phenyl acetaldehyde
 genet absolute
 geranyl butyrate
 geranyl isovalerate
 geranyl methyl tiglate
 geranyl propionate
 grapefruit menthane
 heliotropyl acetate
 heliotropyl acetone
 heliotropyl isobutyrate
 heptanal 2,3-butane diol acetal
 heptanal dimethyl acetal
 herbal undecanone
(Z)-3-hexen-1-yl 2-methyl butyrate
(Z)-3-hexen-1-yl phenyl acetate
 hexyl 2-methyl butyrate
 hexyl 2-methyl-3-pentenoate
 hexyl isobutyrate
 hexyl isovalerate
 hexyl octanoate
 hotrienol
 hyacinth ether
2'-hydroxyacetophenone
beta-ionone
beta-ionone epoxide
beta-ionyl acetate
 leather propionate
 lychee mercaptan acetate
 maltyl isobutyrate
 maltyl propionate
 mango thiol
1-para-menthene-8-thiol
dextro,laevo-menthyl acetate
3-mercapto-2-butanone
3-mercaptohexyl acetate
3-mercaptohexyl butyrate
3-mercaptohexyl hexanoate
 methyl (E)-cinnamate
 methyl (Z)-5-octenoate
 methyl 2-(methyl thio) butyrate
 methyl 2-methyl valerate
 methyl beta-ionol
 methyl cinnamate
3-methyl crotonic acid
 methyl furfuryl disulfide
 methyl heptanoate
 methyl nonanoate
4-methyl octanoic acid
 methyl propionate
S-(methyl thio) hexanoate
3-(methyl thio) methyl thiophene
S-(methyl thio) propionate
 methyl thiomethyl butyrate
2-methyl-2-pentenoic acid
2-methyl-3-pentenoic acid
 nerolin fragarol
 neryl isobutyrate
 nonanoic acid
(E)-5-nonen-2-one
3-nonen-2-one
 nonyl acetate
beta-ocimene
delta-octalactone
gamma-octalactone
(E)-2-octen-1-yl butyrate
3-octen-2-one
(E)-2-octen-4-ol
2-octen-4-one
 octyl propionate
 orris root resinoid
 osmanthus absolute
 passiflora acetate
1-penten-3-ol
 phenethyl acetate
 phenethyl butyrate
2-phenethyl isothiocyanate
1-phenethyl mercaptan
 phenethyl pivalate
3-phenyl propyl isovalerate
 phenyl propyl valerate
 plum crotonate
isopropenyl acetate
 propionic acid
isopropyl 2-methyl butyrate
 propyl acetate
 propyl formate
isopropyl formate
 propyl heptanoate
 propyl hexanoate
isopropyl hexanoate
 propyl isobutyrate
 prune glycidate
 raspberry ketone
 raspberry ketone acetate
 raspberry ketone methyl ether
 rose butanoate
 rose carboxylate
 strawberry furanone
 strawberry glycidate 1
 strawberry glycidate 2
 styralyl butyrate
gamma-terpinene
 terpinyl propionate
delta-tetradecalactone
 tetrahydrofurfuryl butyrate
 tetrahydrofurfuryl propionate
 tetrahydroionyl acetate
 thiogeraniol
4-(para-tolyl)-2-butanone
2-tridecanone
S-tropical 2-thiobutyrate
 tropical 3-thiobutyrate
 tropical indene
 tropical ionone
 tropical oxathiane
 tropical thiazole
 tropical trithiane
 valeraldehyde
 vanilla carboxylate
 vanillic acid
 viridiflorol

(odor and/or flavor) used in :
 apple
 cheese
 cream
 dairy
 nut
 strawberry
 tropical

natural occurrence in :
apple
banana
grape
melon
papaya
peach
pineapple



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