Results for:
PubChem ID: 7288

Pentan-3-one

Mass-Spectra

Compound Details

Synonymous names
3-PENTANONE
Pentan-3-one
Diethyl ketone
96-22-0
Dimethylacetone
Methacetone
Propione
Ethyl ketone
Metacetone
Diethylcetone
DIETHYLKETONE
Pentanone-3
Ethyl propionyl
NSC 8653
9SLZ98M9NK
DEK
DTXSID6021820
CHEBI:87755
NSC-8653
Diethylcetone [French]
HSDB 5301
EINECS 202-490-3
UN1156
UNII-9SLZ98M9NK
diethylketon
di-ethyl ketone
AI3-24337
3-pentanon
3-penta none
ethyl ethyl ketone
1-pentan-3-one
1,3-Dimethylacetone
3-Pentanone, >=99%
EC 202-490-3
DIETHYL KETONE [MI]
3-PENTANONE [HSDB]
CHEMBL45315
DTXCID301820
WLN: 2V2
(C2H5)2CO
3-Pentanone, analytical standard
3-Pentanone, for HPLC, 96%
NSC8653
AMY11060
Tox21_200677
BBL027755
LMFA12000001
MFCD00009320
STL281851
AKOS000119714
MCULE-8236549739
UN 1156
CAS-96-22-0
3-Pentanone, ReagentPlus(R), >=99%
NCGC00166068-01
NCGC00166068-02
NCGC00258231-01
3-Pentanone 100 microg/mL in Acetonitrile
NS00005016
P0061
EN300-20108
Diethyl ketone [UN1156] [Flammable liquid]
3-Pentanone, ReagentPlus(R), >=99.0% (GC)
A845564
Q223112
F0001-2290
Z104476878
InChI=1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H
Microorganism:

Yes

IUPAC namepentan-3-one
SMILESCCC(=O)CC
InchiInChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
FormulaC5H10O
PubChem ID7288
Molweight86.13
LogP0.9
Atoms6
Bonds2
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID87755
Supernatural-IDSN0082847

mVOC Specific Details

Boiling Point
DegreeReference
101.7 °C peer reviewed
Volatilization
The Henry's Law constant for diethyl ketone is 5.0X10-5 atm-cu m/mole(1). This Henry's Law constant indicates that diethyl ketone 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 19 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 8.6 days(SRC). diethyl ketone's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Diethyl ketone is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 37.7 mm Hg(3).
Literature: (1) Sander R; Compilation of Henry's Law constants for Inorganic and Organic Species of Potential Importance in Environmental Chemistry. (ver. 3) (1999). Available at http://www.henrys-law.org as of Aug 30, 2007. (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. NY, NY: Hemisphere Pub Corp, (1989)
Soil Adsorption
The Koc of diethyl ketone is estimated as 82(SRC), using a log Kow of 0.99(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that diethyl ketone is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 14 (1995) (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
37.7 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium BovisNANAKüntzel et al. 2018
ProkaryotaSphingopyxis Litorisisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
ProkaryotaThermomonospora FuscanasoilWilkins 1996
ProkaryotaSerratia Plymuthicanamaize rhizosphere, NetherlandsGarbeva et al. 2014
ProkaryotaCollimonas Pratensisnarhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPaenibacillus Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaCladosporium Cladosporioidesnaindoor, outdoor, on a wide range of materialsSunesson et al. 1995
ProkaryotaCyanobacteria Sp.n/aNASchulz and Dickschat 2007
ProkaryotaActinomycetes Sp.n/aNASchulz and Dickschat 2007
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium BovisHEYMNTD/GC-MSno
ProkaryotaSphingopyxis Litorismarine broth agarOSSA/GC-MSno
ProkaryotaCollimonas FungivoransHeadspace trapping/GC-MSno
ProkaryotaThermomonospora FuscaNutrient agar CM3GC/MSno
ProkaryotaSerratia Plymuthicasand containing artificial root exudatesGC/MSno
ProkaryotaCollimonas Pratensissand containing artificial root exudatesGC/MSno
ProkaryotaPaenibacillus Sp.sand containing artificial root exudatesGC/MSno
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
EukaryotaCladosporium CladosporioidesDG18GC/MSno
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaActinomycetes Sp.n/an/ano
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno