(E)-3-hexenoic acid
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IUPAC name :(E)-hex-3-enoic acid
InChI :InChI=1/C6H10O2/c1-2-3-4-5-6(7)8/h3-4H,2,5H2,1H3,(H,7,8)/b4-3+
InChIKey :XXHDAWYDNSXJQM-ONEGZZNKBS
SMILES :CC\C=C\CC(=O)O
cas number :1577-18-0
(EINECS) number :216-417-8
fema number :3170
coe number :2256
molar refractivity :31.46 ± 0.3 cm3
parachor :279.8 ± 4.0 cm3
index of refraction :1.455 ± 0.02
surface tension :34.0 ± 3.0 dyne/cm
density :0.985 ± 0.06 g/cm3
polarizability :12.47 ± 0.5 10-24cm3
XlogP : 1.60
molecular weight : 114.1424000 (IUPAC)
formula :C6 H10 O2
NMR Predictor :Predict
 
 
export tariff code :2916.19.6000
fda reg :unspecified
Suppliers :
Apple :trans-3-Hexenoic acid
Bedoukian Research :trans-3-HEXENOIC ACID (PURE)
≥96.0%, Kosher
Odor:  A diffusive cheese odor; somewhat fruity
Flavor:  green
Used in passionfruit, berry, melon, tomato and tea flavors.
Berje :trans-3-Hexenoic Acid
Fontarome :T3-HEXENOIC ACID
Odor:  Honey with hay
Frutarom :trans-3-HEXENOIC ACID
≥97.00% (trans isomer), NI, Kosher
Odor:  Acidic, Burnt, Fruity, Honey
Suggested Uses: Alcoholic Beverages, Bakery, Cheese, Passion Fruit, Raspberry, Soft Fruits, Tea
Penta :trans-3-hexenoic acid
SAFC Global® :trans-3-Hexenoic acid
≥98%, Kosher
Odor:  cheese
organoleptics :
odor type :cheesy
odor strength :high ,
recommend smelling in a 1.00 % solution or less
odor description:
at 1.00 % in dipropylene glycol.  		powerful fruity honey acid
odor description:
Cheesy, green, dairy-like with a waxy fruity nuance
Mosciano, Gerard P&F 18, No. 1, 43, (1993)
taste description:
at 50.00 ppm.  		Green, dairy-like with a vegetable and melon nuance
Mosciano, Gerard P&F 18, No. 1, 43, (1993)
substantivity :228  Hour(s)
properties :
appearence :colorless to pale yellow clear liquid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.95300 to 0.96100 @ 25.00 °C.
pounds per gallon - calc. : 7.930 to 7.996
refractive index :1.43500 to 1.44300 @ 20.00 °C.
melting point : 11.00 to 12.00 °C. @ 760.00 mm Hg
boiling point : 118.00 to 119.00 °C. @ 22.00 mm Hg
boiling point : 81.00 to 92.00 °C. @ 2.00 mm Hg
vapor pressure :0.24100 mm/Hg @ 25.00 °C.
vapor density :>1 ( Air = 1 )
flash point : 230.00  °F.  TCC  ( 110.00 °C. )
logP (o/w) : 1.60
safety :
most important hazard(s) :C - Corrosive.
  R 34 - Causes burns.
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 28 - After contact with skin, wash immediately with plenty of water.
S 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :flavoring agents
Maximised Survey-derived Daily Intakes (MSDI-EU) :9.40 (μg/capita/day)
 
recommendation for (E)-3-hexenoic acid fragrance usage levels up to :
 not for fragrance use.
recommendation for (E)-3-hexenoic acid 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
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3265
 
WGK Germany :3
 
 
 
 
(E)-hex-3-enoic acid
(EINECS) number :216-417-8
RTECS :MP7730000 for cas# 1577-18-0
chemidplus :001577180
EPA Substance Registry Services :1577-18-0
references :
 
(E)-hex-3-enoic acid
NIST Chemistry WebBook :2535163752
pubchem :670596
other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(E)-hex-3-enoic acid
trans-hex-3-enoic acid
trans-3-hexenoic acid
soluble in :
 alcohol
 propylene glycol
insoluble in :
 water
potential blenders :    note
 acetaldehydeFL
 acetaldehyde dimethyl acetalFL/FR
 acetaldehyde ethyl phenethyl acetalFL/FR
 acetic acidFL
 acetoinFL/FR
 acetoin butyrateFL
 acetyl butyrylFL/FR
 acetyl isovalerylFL
 acetyl nonyrylFL/FR
 acetyl propionylFL/FR
2-acetyl-2-thiazolineFL
 amyl formateFL/FR
 benzaldehyde dimethyl acetalFL/FR
 benzyl lactateFL/FR
 butyl butyryl lactateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
isobutyl methyl ketoneFL/FR
 butyraldehydeFL
 butyric acidFL
isobutyric acidFL
 butyroinFL
 cinnamic acidFL/FR
 citronellal / methyl anthranilate schiff's baseFR
 citrus carbaldehydeFR
 coconut decanoneFR
 coriander leaf oilFL/FR
 cumin seed oilFL/FR
isocyclocitralFL/FR
neocyclocitralFR
 cyclohexyl acetic acidFL
 cyclohexyl carboxylic acidFL/FR
 dairy lactoneFL/FR
gamma-damasconeFR
delta-decalactoneFL/FR
 decanal diethyl acetalFL/FR
 decanoic acidFL/FR
(Z)-7-decen-1-alFR
1,3-dimethoxybenzeneFL/FR
alpha,alpha-dimethyl anisyl acetoneFL/FR
 dimethyl benzyl carbinolFL/FR
2,4-dimethyl-2-pentenoic acidFL
2,4-dimethyl-3-cyclohexene-1-methanolFR
(E+Z)-4,8-dimethyl-3,7-nonadien-2-yl acetateFL
2,5-dithiahexaneFL
2,3-epoxydecanalFL
2,3-epoxyheptanalFL
 ethyl (E)-crotonateFL/FR
 ethyl 2-methyl butyrateFL/FR
 ethyl 2-methyl-2-pentenoateFR
 ethyl 3-oxohexanoateFL
2-ethyl butyric acidFL/FR
 ethyl crotonateFL/FR
 ethyl cyclohexyl carboxylateFL
 ethyl hexanoateFL/FR
 ethyl lactateFL/FR
 ethyl levulinateFL/FR
 ethyl pyruvateFL/FR
2-ethyl-2-heptenalFL
 filbert hexenoneFL/FR
 formic acidFL
 geranic acidFL/FR
(E,E)-2,4-heptadien-1-alFL/FR
(E,E)-2,4-heptadien-1-olFL
delta-heptalactoneFL/FR
 heptanal 2,3-butane diol acetalFL
2,3-heptane dioneFL/FR
 heptanoic acidFL/FR
3-heptanoneFL/FR
4-heptanoneFL/FR
(E)-2-hepten-1-alFL
(Z)-4-hepten-1-alFL/FR
(E)-2-hepten-1-olFL/FR
(Z)-4-hepten-1-olFL/FR
(E)-2-heptenoic acidFL
 heptyl hexanoateFL/FR
 hexanalFL/FR
 hexanal diethyl acetalFL/FR
 hexanoic acidFL/FR
(E)-2-hexen-1-alFL/FR
(E)-2-hexen-1-alFL
(E)-3-hexen-1-olFL/FR
(E)-3-hexen-1-yl acetateFL/FR
4-hexen-3-oneFL
(Z)-3-hexenoic acidFL
 hexyl isovalerateFL/FR
2,4-ivy carbaldehydeFL/FR
 lemon oilFL/FR
 levulinic acidFL
 lime oilFL/FR
 methyl (Z)-5-octenoateFL
2-methyl 3-(methyl thio) furan 10% in triacetinFL
 methyl 4-(methyl thio) butyrateFL
 methyl 4-methyl valerateFL
2-methyl allyl butyrateFL
2-methyl butyl isovalerateFL/FR
2-methyl butyric acidFL/FR
3-methyl crotonic acidFL
2-methyl heptanoic acidFL/FR
2-methyl hexanoic acidFL/FR
5-methyl hexanoic acidFL
4-methyl octanoic acidFL
4-methyl pentanoic acidFL
S-(methyl thio) butyrateFL
3-(methyl thio) methyl thiopheneFL
S-(methyl thio) propionateFL
 methyl thiol isovalerateFL
 methyl tiglateFL
2-methyl valeric acidFL/FR
3-methyl valeric acidFL
2-methyl-2-hexenoic acidFL
4-methyl-2-pentanolFL/FR
4-methyl-2-penten-1-alFL
2-methyl-2-pentenoic acidFL/FR
3-methyl-3-pentanolFL
2-methyl-4-pentenoic acidFL
 musk lactoneFR
 neryl isovalerateFL/FR
 nonanal dimethyl acetalFL/FR
 nonanoic acidFL
2-nonanolFL/FR
(E)-2-nonen-1-alFL/FR
(Z)-6-nonen-1-al dimethyl acetalFR
 nutty quinoxalineFL/FR
beta-ocimeneFL/FR
delta-octalactoneFL/FR
gamma-octalactoneFL/FR
 octanal glycol acetalFR
 octanoic acidFL/FR
(Z)-3-octen-1-olFL/FR
(E)-2-octen-1-yl acetateFL/FR
1-octen-3-yl butyrateFL/FR
(E)-2-octenoic acidFL
 octyl isobutyrateFL/FR
 orange oilFL/FR
 orange oil bitterFL/FR
2-penten-1-alFL/FR
1-penten-3-olFL/FR
(E)-2-pentenoic acidFL
4-pentenoic acidFL
4-pentenyl isothiocyanateFL
 phenoxyacetic acidFL
 phenyl pyruvic acidFL/FR
 pineapple pentenoateFL/FR
 prenyl hexanoateFL/FR
isopropenyl acetateFL/FR
isopropyl butyrateFL/FR
 propyl isovalerateFL/FR
isopropyl mercaptanFL
 propyl propionateFL/FR
2-isopropyl-3-(methyl thio) pyrazineFL
 pyruvaldehydeFL
 pyruvic acidFL
 rue oilFL/FR
 rum etherFL/FR
 sodium 4-methyl-2-oxovalerateFL
 sorbyl butyrateFL/FR
 terpinyl butyrateFL/FR
delta-tetradecalactoneFL/FR
 tetrahydrocitralFL/FR
 tridecanalFL/FR
2-tridecanoneFL/FR
 trimethyl cyclohexeneFR
3,5,5-trimethyl hexanolFL/FR
(E,E)-2,4-undecadien-1-alFL
 undecanoic acidFL/FR
isovaleraldehydeFL
 valerian absoluteFL/FR
 valeric acidFL/FR
isovaleric acidFL
 valerophenone 
 vanillic acidFL/FR
 violet decenolFR
potential uses :
 banana
 berry
 cheese
 fruit
 melon watermelon muskmelon cantaloupe
 passion fruit
 raspberry
 sherry
 tea green tea
 tomato
natural occurrence in :    note
 banana  
 beer  
 passion fruit S
 pork cooked pork  
 raspberry fruit  
 sherry  
 tea black tea  

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