1-octen-3-one
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IUPAC Name - oct-1-en-3-one
InChI - InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h4H,2-3,5-7H2,1H3
InChIKey - KLTVSWGXIAYTHO-UHFFFAOYAV
SMILES - CCCCCC(=O)C=C
CAS Number : 4312-99-6
(EINECS) Number :224-327-5
FEMA Number :3515
COE Number :2312
Molar Refractivity :38.86 ± 0.3 cm3 (est)
Parachor :344.4 ± 4.0 cm3 (est)
Index of Refraction :1.422 ± 0.02 (est)
Surface Tension :25.8 ± 3.0 dyne/cm (est)
Density :0.825 ± 0.06 g/cm3 (est)
Polarizability :15.40 ± 0.5 10-24cm3 (est)
XlogP : 2.40 (est)
Molecular Weight : 126.1961600 (IUPAC) (PT) (112)
Formula :C8 H14 O
Pherobase Floral:view
NMR Predictor :Predict
 
 
Category :flavor and fragrance agents
EU / EUROPA / FDA / JECFA Information :
JECFA Food Flavoring : 1148
Fl@vouring Number : 07.081
FDA Mainterm : 1-OCTEN-3-ONE.
Suppliers :
Bedoukian Research :1-OCTEN-3-ONE (50% IN 1-OCTEN-3-OL)
≥49.0%, Kosher
Odor:  mushroom-like
Used in compositions where an earthy note is needed.
Flavor:  mushroom
Used in mushroom flavors and for an earthy note.
Frutarom :1-OCTEN-3-ONE
≥98.00%, NI, Kosher
Odor:  Earthy, Herbal, Mushroom, Musty
Suggested Uses: Dairy Products, Mushroom, Savoury, Shellfish
Givaudan :1-Octen-3-one
≥97%, NI, Kosher
Odor:  Earthy,Mushroom
Chemical with typical mushroom character.
Penta :1-octen-3-one pure
Penta :1-octen-3-one
(50% in 1-octen-3-ol)
Penta :amyl vinyl ketone
Robertet :OCTEN-1-ONE-3
Pure & Nat (EU)
SAFC Global® :1-Octen-3-one solution
50 wt. % in 1-octen-3-ol, Kosher, FG
Odor:  cucumber; mushroom; vegetable; earthy
Organoleptics :
Odor Type :mushroom
Odor Strength :high ,
recommend smelling in a 1.00 % solution or less
Odor Description:
at 1.00 % in dipropylene glycol.  		herbal mushroom earthy musty dirty
Odor Description:
at 0.10 % in triacetin.  		Intense earthy, metallic, mushroom-like with vegetative nuances of cabbage and broccoli. It has minor savory notes of fish and chicken
Mosciano, Gerard P&F 26, No. 5, 68, (2001)
Taste Description:
at 0.01 - 0.20 ppm.  		Intense creamy earthy mushroom with fishy and vegetative nuances
Mosciano, Gerard P&F 26, No. 5, 68, (2001)
Properties :
Appearence :colorless clear liquid
Assay : 49.00 to 100.00 %   sum of isomers
Food Chemicals Codex Listed :No
Specific Gravity :0.83600 to 0.84400 @ 25.00 °C.
Pounds per Gallon - est. : 6.956 to 7.023
Refractive Index :1.43200 to 1.43900 @ 20.00 °C.
Boiling Point : 59.00 to 60.00 °C. @ 16.00 mm Hg
Boiling Point : 174.00 to 182.00 °C. @ 760.00 mm Hg
Vapor Density :4.3 ( Air = 1 )
Flash Point : 125.00  °F.  TCC  ( 51.67 °C. )
logP (o/w) : 2.17
Safety :
Most important hazard(s) :Xn - Harmful.
  R 10 - Flammable.
R 22 - Harmful if swallowed.
R 36/38 - Irritating to skin and eyes.
S 02 - Keep out of the reach of children.
S 16 - Keep away from sources of ignition - No Smoking.
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 37/39 - Wear suitable gloves and eye/face protection.
Oral Toxicity(LD50) : 
  Oral-Rat    175.00  mg/kg

Dermal Toxicity(LD50) : 
  Skin-Rabbit  3300.00  mg/kg

Inhalation Toxicity(LC50) : 
  Not determined
 
Safety in Use :
Category :flavor and fragrance agents
 
Recommendation for 1-octen-3-one fragrance usage levels up to :
  0.5000 % in the fragrance concentrate.
Recommendation for 1-octen-3-one flavor usage levels up to :
  10.0000 ppm in the flavor.
Safety References :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 2810
 
WGK Germany :3
 
 
 
 
oct-1-en-3-one
(EINECS) Number :224-327-5
Chemidplus :004312996
EPA Substance Registry Services :4312-99-6
References :
 
oct-1-en-3-one
NIST Chemistry WebBook :2446650068
Pubchem :197613
Flavornet :4312-99-6
Other :
FDA Everything Added to Food in the United States (EAFUS)View
Export Tariff Code :2914.19.0000
FMA :listed
RIFM :listed
VCF-Online: VCF Volatile Compounds in Food
Synonyms :
 amyl vinyl ketone
 oct-1-en-3-one
 vinyl amyl ketone
Soluble in :
 alcohol
Insoluble in :
 water
Stability :
 alcoholic fine fragrance, good
 antiperspirant, good
 fabric softener, good
 hypochlorite bleach, poor
 liquid detergent, fair
 perborate powder detergent, fair
 soap, good
 toiletry application, good
Potential Blenders :    note
 acetaldehyde ethyl phenethyl acetalFL/FR
 algae absolute greenFL/FR
 amber carbinolFR
 ambroxanFL/FR
alpha-amyl cinnamaldehydeFL/FR
isoamyl salicylateFL/FR
para-anisyl alcoholFL/FR
 bay leaf oilFL/FR
 benzyl acetateFL/FR
 benzyl alcoholFL/FR
 benzyl benzoateFL/FR
 benzyl propionateFL/FR
 benzyl salicylateFL/FR
(E)-benzyl tiglateFL/FR
 bergamot oilFL/FR
 blood orange oil italyFL/FR
isobornyl acetateFL/FR
laevo-bornyl acetateFL/FR
isobutyl cinnamateFL/FR
 butyl lactateFL/FR
 butyl laevo-lactateFL/FR
 caraway seed oilFL/FR
 carrot seed oilFL/FR
 cinnamyl alcoholFL/FR
 citronellolFL/FR
 clary sage oil franceFL/FR
 clover nitrileFR
 coriander seed oilFL/FR
 cortex pyridineFL/FR
 costus valerolactoneFR
para-cresyl caprylateFL/FR
 cyclamen aldehydeFL/FR
 cyclohexyl ethyl alcoholFL/FR
gamma-decalactoneFL/FR
 decanolFL/FR
(E)-2-decen-1-alFL/FR
9-decen-1-olFL/FR
1-decen-3-olFL/FR
 decyl acetateFL/FR
 dibenzyl etherFL/FR
 dimethyl anthranilateFL/FR
 dimethyl benzyl carbinolFL/FR
 dimethyl benzyl carbinyl acetateFL/FR
 dimethyl benzyl carbinyl butyrateFL/FR
 dimethyl sulfoxideFL
6,8-dimethyl-2-nonanolFR
 dodecanolFL/FR
2-ethyl fencholFL/FR
2-ethyl furanFL
4-ethyl guaiacolFL/FR
 ethyl laurateFL/FR
2-ethyl-4,5-dimethyl oxazoleFL
 ethylene brassylateFL/FR
 floral pyranolFR
 galbanum oilFL/FR
 gardenia oxideFR
 geraniolFL/FR
 grapefruit pentanolFR
ortho-guaiacolFL/FR
 heliotropyl acetateFL/FR
 heliotropyl diethyl acetalFR
gamma-heptalactoneFL/FR
 herbal pyranFR
gamma-hexalactoneFL/FR
(Z)-3-hexen-1-yl benzoateFL/FR
(Z)-3-hexen-1-yl salicylateFL/FR
(Z)-3-hexen-1-yl tiglateFL/FR
alpha-hexyl cinnamaldehydeFL/FR
 ho leaf oilFR
 hyacinth etherFR
 hydroxycitronellalFL/FR
isojasmoneFL/FR
 lavandin oil abrialisFL/FR
 lavender absolute bulgariaFL/FR
(Z)-leaf acetalFL/FR
 leerallFR
 lilyallFR
 linaloolFL/FR
laevo-linaloolFL/FR
 linalool oxideFL/FR
 linalyl acetateFL/FR
 maltolFL/FR
 marine pyridineFR
 melon acetalFL/FR
 methionalFL
 methyl 2-furoateFL/FR
 methyl dihydrojasmonateFL/FR
 methyl heptine carbonateFL/FR
 methyl laurateFL/FR
 methyl phenyl acetateFL/FR
 methyl thio isovalerateFL
tris(methyl thio) methaneFL
1-(methyl thio)-2-butanoneFL
 mimosa absolute franceFL/FR
 muguet carboxaldehydeFR
 muguet octadienolFR
2-naphthyl mercaptanFL
 nerolFL/FR
 nerolidolFL/FR
(E,Z)-2,6-nonadien-1-alFL
(E,Z)-2,6-nonadien-1-olFL/FR
gamma-nonalactone (aldehyde C-18)FL/FR
 nonanal (aldehyde C-9)FL/FR
 nonanolFL/FR
(Z)-3-nonen-1-olFL/FR
1-nonen-3-olFL/FR
 nonyl octanoateFL/FR
1,8-octane dithiolFL
3-octanolFL/FR
3-octanoneFL/FR
(Z)-5-octen-1-olFL/FR
3-octen-2-olFL/FR
(3R)-1-octen-3-olFL/FR
1-octen-3-yl butyrateFL/FR
2-octen-4-oneFL/FR
 octyl 2-furoateFL
 octyl acetateFL/FR
 octyl propionateFL/FR
 orris pyridine 25% ipmFR
 patchouli ethanoneFR
 patchouli oilFL/FR
omega-pentadecalactoneFL/FR
(E)-2-penten-1-ol 
2-pentyl-1-buten-3-oneFL
 peony alcoholFR
 peppermint oil americaFL/FR
 phenethyl acetateFL/FR
 phenethyl alcoholFL/FR
 phenethyl butyl etherFR
 phenethyl furoateFL/FR
 phenyl acetaldehyde dimethyl acetalFL/FR
3-phenyl propionaldehydeFL/FR
2-phenyl propionaldehyde dimethyl acetalFL/FR
2-phenyl propionaldehyde ethylene glycol acetalFR
3-phenyl propyl alcoholFL/FR
4-isopropyl quinolineFL/FR
isopropyl quinolineFR
 raspberry ketone methyl etherFL/FR
 rhodinolFL/FR
 rose butanoateFL/FR
 santallFR
alpha-terpineolFL/FR
 tetrahydrolinaloolFL/FR
 thyme oil (thymus zygis spp. gracillis) spainFL/FR
 tuberose absolute pommadeFL/FR
gamma-undecalactone (aldehyde C-14)FL/FR
10-undecen-1-olFL/FR
10-undecen-1-yl acetateFL/FR
 vanilla absolute 100%FL/FR
 verymossFR
 violet decenolFR
 violet methyl carbonateFR
 watermelon ketoneFR
 woody acetateFR
 woody amyleneFR
Potential Uses :
 appleFR
 apple crabapple 
 artichoke 
 asparagus 
 avocadoFR
 balsamFR
 banana quana banana 
 bean 
 botanical 
 cauliflower 
 cheeseFL
 chestnut blossom 
 chicory root 
 chypreFR
 clematisFR
 cloudberry bakeapple 
 clover trefle le'trefle incarnatFR
 crab 
 dairyFL
 earth humusFR
 evergreenFR
 fern fougereFR
 fir needle pine needleFL/FR
 fishFL
 floralFR
 fungus mushroomFR
 galbanumFL/FR
 heatherFR
 herbalFR
 jackfruitFL
 lavandinFL/FR
 lavenderFR
 meadow countryFR
 orchidFR
 outdoors natural outdoors 
 parsnip 
 pepper greenFL
 privet blossom 
 pumpkin pieFR
 rhubarbFR
 root 
 shellfish 
 spearmintFL
 stephanotisFR
 tomatoFL
 truffle 
 tulipFR
 vegetable 
Natural Occurrence in :    note
 artichoke cooked artichoke S
 banana  
 beer  
 chicory root S
 clover  
 fish  
PbMdham  
 milk  
 mushroom cooked mushroom  
 pea  
 peppermint oil S
 pork  
PbMdrice cakes  
 shrimp  
 soya bean S
 spearmint oil S
 thyme oil S
PbMdyuzu peel oil S


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