Results for:
PubChem ID: 246728

Octan-3-one

Mass-Spectra

Compound Details

Synonymous names
methylheptanone
RHLVCLIPMVJYKS-UHFFFAOYSA-N
EAK
Ethyl pentyl ketone
Ethyl n-amylketone
Amyl ethyl ketone
Ethyl amyl ketone
AC1L6IPW
3-Octanone
3-Oxooctane
Ethyl n-pentyl ketone
1-ethyl hexanal
n-AMYL ETHYL KETONE
Ethyl n-amyl ketone
ACMC-1BU3I
SCHEMBL5593
3-Octanone, analytical standard
KSC176O3D
octan-6-one
Octan-3-one
n-Octanone-3
octane-3-one
UN2271
O0122
CTK0H6731
NSC60161
HSDB 5371
WLN: 5V2
CCRIS 8808
C17145
OR037461
Jsp000594
BBL011431
DTXSID3041954
LP029973
SBB060388
CHEMBL2269087
STL146538
LS-3000
3-Octanone (natural)
2-Heptanone, methyl-
ZINC1690036
A801482
CHEBI:80946
3-Octanone, >=98%
AN-22443
ANW-15422
TRA0051773
NSC 60161
CJ-06451
NSC-60161
DSSTox_GSID_41954
LMFA12000055
DSSTox_CID_21954
ZINC01690036
MFCD00009515
BB_SC-6904
DSSTox_RID_79883
TR-001329
AI3-36116
RTR-001329
KB-183852
ST51046578
AKOS005720776
J-001627
I14-4168
FEMA No. 2803
FT-0694662
FT-0616282
BRN 1700021
79173B4107
Tox21_301208
UNII-79173B4107
3-Octanone, >=98%, FG
106-68-3
NCGC00255105-01
NCGC00248338-01
MCULE-2012071553
EINECS 203-423-0
CAS-106-68-3
MolPort-001-769-802
Ethyl amyl ketone [UN2271] [Flammable liquid]
Ethyl amyl ketone [UN2271] [Flammable liquid]
Microorganism:

Yes

IUPAC nameoctan-3-one
SMILESCCCCCC(=O)CC
InchiInChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
FormulaC8H16O
PubChem ID246728
Molweight128.215
LogP2.84
Atoms25
Bonds24
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones Ketone

mVOC Specific Details

Volatilization
The Henry's Law constant for 3-octanone is estimated as 1.3X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 2.0 mm Hg(1), and water solubility, 2600 mg/L(1). This Henry's Law constant indicates that 3-octanone is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 11 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 6.8 days(SRC). 3-Octanone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 3-octanone from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) Lande SS et al; Investigation of Selected Potential Environmental Contaminants: Ketonic Solvents. USEPA-560/2-76-003. Washington, DC: USEPA, Office of Toxic Substances (1976) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of 3-octanone is estimated as 58(SRC), using a water solubility of 2600 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-octanone is expected to have high mobility in soil.
Literature: (1) Lande SS et al; Investigation of Selected Potential Environmental Contaminants: Ketonic Solvents. USEPA-560/2-76-003. Washington, DC: USEPA, Office of Toxic Substances (1976) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2 mm Hg at 20 deg CLande SS et al; Investigation of Selected Potential Environmental Contaminants: Ketonic Solvents. USEPA-560/2-76-003. Washington, DC: USEPA, Office of Toxic Substances (1976)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaSerratia Proteamaculans 42Mn/aErcolini et al., 2009
BacteriaStreptomyces Ciscaucasicus W214potentially involved in antifungal activityCordovez et al., 2015
BacteriaStreptomyces Ciscaucasicus W47potentially involved in antifungal activityCordovez et al., 2015
FungiAgaricus Bisporus A15Sylvan, UKCombet et al. 2009
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
FungiArmillaria Mellean/aMueller et al., 2013
FungiAspergillus Candiduscompost Fischer et al. 2017
FungiAspergillus Flavusn/aStotzky and Schenk, 1976
FungiAspergillus SydowiinanaSteiner et al., 2007
FungiAspergillus Ustusnawater damaged buildings, BelgiumPolizzi et al., 2012
FungiAspergillus VersicolornanaSteiner et al., 2007
FungiAspergillus Versicolor Tiraboschinadamp indoor environments, food productsSunesson et al., 1995
FungiChaetomium GlobosumSchleibinger et al.,2005
FungiEurotium AmstelodamiSchleibinger et al.,2005
FungiFomes Fomentarius160-year-old beech forest,51°46´N 9°34´E,Solling,low mountain range,central GermanyHolighaus et al. 2014
FungiFusarium SpPierce et al. 1991
FungiFusarium SporotrichoidesSchnürer et al. 1999
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2024
FungiLaccaria Bicolorn/aMueller et al., 2013
FungiPaxillus Involutus MAJn/aMueller et al., 2013
FungiPaxillus Involutus NAUn/aMueller et al., 2013
FungiPencillium ChrysogenumMeruva et al., 2004
FungiPenicillium BrevicompactumSchleibinger et al.,2005
FungiPenicillium Chrysogenumn/aMeruva et al., 2004
FungiPenicillium CommuneSchnürer et al. 1999
FungiPenicillium CorymbiferumPierce et al. 1991
FungiPenicillium Paneum (Conidia)n/aChitarra et al., 2004
FungiPenicillium Polonicumnawater damaged buildings, BelgiumPolizzi et al., 2012
FungiPericonia Britannicanawater damaged buildings, BelgiumPolizzi et al., 2012
FungiPhialophora Fastigiata ConantnanaSunesson et al., 1995
FungiPholiota Squarrosan/aMueller et al., 2013
FungiPiptoporus BetulinusnaSachsenwald near HamburgRösecke et al., 2000
FungiPleurotus CystidiosusnanaUsami et al., 2014
FungiPleurotus Eryngii Var. TuoliensisnanaUsami et al., 2014
FungiRhizoctonia Solani AG2-2 IIIBcollection of the Sugar Beet Research Institute, Bergen op Zoom, The NetherlandsCordovez et al. 2017
FungiScolulariopsis BrevicaulisPierce et al. 1991
FungiSpongiporus Leucomallellusnasaprophytic mostly on wet, old pinesZiegenbein et al., 2006
FungiStropharia Rugosoannulatan/aMueller et al., 2013
FungiTrametes Suaveolensnanear Zachersmühle, Göppingen, southern GermanyRösecke et al., 2000
FungiTrichoderma Atroviriden/aCrutcher et al., 2013
FungiTrichoderma Atroviride ATCC 74058n/aStoppacher et al., 2010
FungiTrichoderma Reesein/aCrutcher et al., 2013
FungiTrichoderma Virensn/aCrutcher et al., 2013
FungiTrichoderma Viriden/aMueller et al., 2013
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Excavatumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber IndicumInhibit the development of Arabidopsis thaliana and modify its oxidative metabolismSplivallo et al., 2007
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber Mesentericumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Panniferumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Uncinatumn/aFrance, Italy, Switzerland, the UK, Austria, Romania, and HungarySplivallo et al., 2012
FungiVerticillium Longisporumn/aMueller et al., 2013
BacteriaActinomycetes Spp.n/aSchulz and Dickschat, 2007
BacteriaCyanobacterian/aSchulz and Dickschat, 2007
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaMyxococcus Xanthusn/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Pratensis Ter91Headspace trapping/GC-MS
BacteriaSerratia Proteamaculans 42Mn/an/a
BacteriaStreptomyces Ciscaucasicus W214GA-mediumSPME/GC-MS
BacteriaStreptomyces Ciscaucasicus W47GA-mediumSPME/GC-MS
FungiAgaricus Bisporus A15comkposted wheat strawGC-MS / SPMEyes
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo
FungiArmillaria MelleaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiAspergillus Candidusyest extract sucroseTenax/GC-MSno
FungiAspergillus Flavusn/an/a
FungiAspergillus SydowiinaGC/MSNo
FungiAspergillus Ustusmalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiAspergillus VersicolornaGC/MSNo
FungiAspergillus Versicolor TiraboschiDG18GC/MS
FungiChaetomium Globosumingrain wallpaperGC/MS-SIMYes
FungiEurotium Amstelodamiingrain wallpaperGC/MS-SIMYes
FungiFomes FomentariusGC-MS (SIM)yes
FungiFusarium SpGC-FIDyes
FungiFusarium Sporotrichoidesmalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
FungiLaccaria BicolorMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus MAJMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPaxillus Involutus NAUMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPencillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.Yes
FungiPenicillium Brevicompactumingrain wallpaperGC/MS-SIMYes
FungiPenicillium ChrysogenumPotato dextrose agar Closedloop stripping analysis and GC/TOF-MS.
FungiPenicillium Communemalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiPenicillium CorymbiferumGC-FIDyes
FungiPenicillium Paneum (Conidia)Malt extract mediumHeadspace analysis using a Fisons Instruments autosampler HS 800 (Interscience, Breda, The Netherlands) GC/MS.
FungiPenicillium Polonicummalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiPericonia Britannicamalt extract agar; potato dextrose agar; water agar; yeast extract agar; Czapek agarSPME-GC/MSNo
FungiPhialophora Fastigiata ConantDG18GC/MS
FungiPholiota SquarrosaMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiPiptoporus BetulinusnaGC/MSNo
FungiPleurotus CystidiosusnaGC/MS, GC-O, AEDANo
FungiPleurotus Eryngii Var. TuoliensisnaGC/MS, GC-O, AEDANo
FungiRhizoctonia Solani AG2-2 IIIBPotato Dextrose Agar8Tenax TA / TDGC-MSyes
FungiScolulariopsis BrevicaulisGC-FIDyes
FungiSpongiporus LeucomallellusnaGC/MSNo
FungiStropharia RugosoannulataMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTrametes SuaveolensnaGC/MSNo
FungiTrichoderma AtroviridePotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma Atroviride ATCC 74058Potato dextrose agarHS-SPME/GC-MS
FungiTrichoderma ReeseiPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirensPotato dextrose agarHS-SPME/GC-MS
FungiTrichoderma VirideMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Excavatumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Indicumn/an/a
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber Mesentericumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Panniferumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Uncinatumn/aSPME-GC-MS
FungiVerticillium LongisporumMelin-Nor krans synthetic medium (modified)Headspace trapping ( using stir bar sorptive extraction )/ GC-MS
BacteriaActinomycetes Spp.n/an/a
BacteriaCyanobacterian/an/a
BacteriaMyxobacterium Spp.n/an/a
BacteriaMyxococcus Xanthusn/an/a