4-pentenoic acid
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Notes :
Inhibitor of fatty acid oxidation
 
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IUPAC name :pent-4-enoic acid
InChI :InChI=1/C5H8O2/c1-2-3-4-5(6)7/h2H,1,3-4H2,(H,6,7)
InChIKey :HVAMZGADVCBITI-UHFFFAOYAW
SMILES :C=CCCC(=O)O
cas number :591-80-0
(EINECS) number :209-732-7
beilstein number :1633696
fema number :2843
coe number :2004
jecfa number :314
fl. number :08.048
molar refractivity :26.50 ± 0.3 cm3
parachor :241.8 ± 4.0 cm3
index of refraction :1.438 ± 0.02
surface tension :33.1 ± 3.0 dyne/cm
density :0.993 ± 0.06 g/cm3
polarizability :10.50 ± 0.5 10-24cm3
XlogP : 0.90
molecular weight : 100.1158200 (IUPAC)
formula :C5 H8 O2
BioActivity Analysis :74594
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :172.515
Suppliers :
Bedoukian Research :4-PENTENOIC ACID
≥97.5%, Kosher
Odor:  A cheese-like aroma
Flavor:  creamy
Used in butter, fruit and cheese flavors.
Fontarome :4-PENTENOIC ACID
Odor:  Powerful, pungent, mustard-like
Inoue :4-PENTENOIC ACID
Penta :allyl acetic acid
SAFC Global® :4-Pentenoic acid
≥98%, Kosher, FG
Odor:  butter; cheese; fruity
Tokyo Chemical Industry :4-Pentenoic acid
>98.0%(GC)(T)
organoleptics :
odor type :cheesy
odor strength :medium ,
recommend smelling in a 0.10 % solution or less
odor description:
at 0.10 % in propylene glycol.  		cheese parmesan romano ricotta
properties :
appearence :colorless clear liquid
assay : 98.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
specific gravity :0.97100 to 0.97900 @ 25.00 °C.
pounds per gallon - calc. : 8.080 to 8.146
refractive index :1.42400 to 1.43200 @ 20.00 °C.
melting point : -23.00 to -22.00 °C. @ 760.00 mm Hg
boiling point : 83.00 to 84.00 °C. @ 12.00 mm Hg
boiling point : 188.00 to 189.00 °C. @ 760.00 mm Hg
vapor pressure :0.20000 mm/Hg @ 20.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 193.00  °F.  TCC  ( 89.44 °C. )
logP (o/w) : 1.42
safety :
most important hazard(s) :C - Corrosive.
  R 22 - Harmful if swallowed.
R 34 - Causes burns.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 27 - Take off immediately all contaminated clothing.
S 28 - After contact with skin, wash immediately with plenty of water.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
Oral Toxicity(LD50) : 
  Gavage-Mouse    610.00  mg/kg
(Jenner et al., 1964)

Gavage-Rat   [sex: M/F]  470.00  mg/kg
(Jenner et al., 1964)

Intraperitoneal-Mouse    315.00  mg/kg
Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.

Dermal Toxicity(LD50) : 
  Subcutaneous-Mouse  315.00  mg/kg
Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.

Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :3.90 (μg/capita/day)
 
IFRA purity specification :< 0.1% free allyl alcohol
recommendation for 4-pentenoic acid fragrance usage levels up to :
 not for fragrance use.
recommendation for 4-pentenoic acid flavor usage levels up to :
  5.0000 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
Cancer Citations :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 2922
 
WGK Germany :3
 
 
 
 
pent-4-enoic acid
(EINECS) number :209-732-7
RTECS :SB2800000 for cas# 591-80-0
chemidplus :000591800
EPA Substance Registry Services :591-80-0
dtp/nci :9000
references :
 
pent-4-enoic acid
fl. number :08.048
jecfa number :314
NIST Chemistry WebBook :160662518
pubchem :197392
other :
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
 allyl acetic acid
 pent-4-enoic acid
delta 4-pentenoic acid
3-vinyl propionic acid
soluble in :
 alcohol
 water, slightly
insoluble in :
 water
potential blenders :    note
 acetoin butyrateFL
 acetyl propionylFL/FR
 ammonium isovalerate 30% in pgFL
isobutyl amineFL
 butyl butyryl lactateFL/FR
 butyric acidFL
isobutyric acidFL
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL/FR
 dimethyl sulfoxideFL
2,4-dimethyl-2-pentenoic acidFL
 ethyl cyclohexyl carboxylateFL
 filbert hexenoneFL/FR
(E,E)-2,4-heptadien-1-olFL
2,3-heptane dioneFL/FR
4-heptanoneFL/FR
 hexanoic acidFL/FR
(E)-2-hexen-1-alFL/FR
(Z)-3-hexenoic acidFL
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL/FR
2-methyl heptanoic acidFL/FR
2-methyl hexanoic acidFL/FR
5-methyl hexanoic acidFL
4-methyl pentanoic acidFL
S-(methyl thio) butyrateFL
 methyl thiol isovalerateFL
2-methyl valeric acidFL/FR
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL
2-methyl-4-pentenoic acidFL
 nonanoic acidFL
2-nonanolFL/FR
 nutty quinoxalineFL/FR
(E)-2-octenoic acidFL
(E)-2-pentenoic acidFL
 prenyl hexanoateFL/FR
 sorbyl butyrateFL/FR
 undecanoic acidFL/FR
potential uses :
 butter
 caramel
 cheese
 fruit
natural occurrence in :    note
 not found in nature  

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