Results for:
PubChem ID: 11747

Pentane-2,3-dione

Mass-Spectra

Compound Details

Synonymous names
2,3-PENTANEDIONE
pentane-2,3-dione
600-14-6
Acetylpropionyl
Acetyl propionyl
2,3-Pentadione
Acetylpropionyl (VAN)
FEMA No. 2841
2,3-pentane-dione
Pentan-2,3-dione
ethyl methyl diketone
K4WBE45SCM
CH3C(O)C(O)C2H5
CHEBI:52774
NSC-7613
MFCD00009313
Acetyl propionyl (natural)
2,3-pentandione
CCRIS 2946
NSC 7613
EINECS 209-984-8
UNII-K4WBE45SCM
BRN 1699638
2,3,-pentanedione
23-PENTANEDIONE
2,3-Pentanedione, 97%
4-01-00-03660 (Beilstein Handbook Reference)
Acetylpropionyl; NSC 7613
SCHEMBL106990
CHEMBL192809
DTXSID6051435
BDBM22765
FEMA 2841
HSDB 8326
2,3-PENTANEDIONE [FCC]
AMY4046
NSC7613
2,3-PENTANEDIONE [FHFI]
2,3-Pentanedione, analytical standard
AKOS009156847
CS-W013714
HY-W012998
MCULE-3065014067
2,3-Pentanedione, >=96%, FCC, FG
PD164983
2,3-Pentanedione, natural, >=96%, FG
DB-003231
NS00013104
P0051
EN300-39756
Q-100694
Q19903182
InChI=1/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H
Microorganism:

Yes

IUPAC namepentane-2,3-dione
SMILESCCC(=O)C(=O)C
InchiInChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
FormulaC5H8O2
PubChem ID11747
Molweight100.12
LogP0.1
Atoms7
Bonds2
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaliphatic ketones ketones
CHEBI-ID52774
Supernatural-IDSN0364313

mVOC Specific Details

Boiling Point
DegreeReference
109.9 °C peer reviewed
Volatilization
The Henry's Law constant for 2,3-pentanedione is estimated as 3.95X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 20 mm Hg(1), and water solubility, 6.67X10+4 mg/L(2). This Henry's Law constant indicates that 2,3-pentanedione is expected to volatilize from water surfaces(3). 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)(3) is estimated as 16 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)(3) is estimated as 11 days(SRC). 2,3-Pentanedione's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2,3-pentanedione from dry soil surfaces may exist based upon its vapor pressure(1).
Literature: (1) US Occupational Safety & Health Administration; Chemical Sampling Information. 2,3-Pentanedione. Available from, as of June 9, 2016 https://www.osha.gov/dts/chemicalsampling/data/CH_260240.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 9, 2016: http://www2.epa.gov/tsca-screening-tools (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of 2,3-pentanedione can be estimated to be 1(SRC). According to a classification scheme(2), this estimated Koc value suggests that 2,3-pentanedione is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 9, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.67 kPa at 20 deg C /20.0 mm Hg at 20 deg C/US Occupational Safety & Health Administration; Chemical Sampling Information. 2,3-Pentanedione. Available from, as of June 9, 2016 https://www.osha.gov/dts/chemicalsampling/data/CH_260240.html
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANABean et al. 2016
ProkaryotaStreptococcus PneumoniaeNANAMellors et al. 2018
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
EukaryotaTuber Magnatumcollected from natural truffle orchards in Istria (Croatia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Baranya (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Somogy (Hungary) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Abruzzo (Italy) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Kalubara (Serbia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
EukaryotaTuber Magnatumcollected from natural truffle orchards in Srem (Serbia) during one truffle season (October 2018–January 2019)Niimi et al. 2021
ProkaryotaLactobacillus RhamnosusnaDomiati cheesePogačić et al. 2016
ProkaryotaStaphylococcus Sp.n/aNASchulz and Dickschat 2007
ProkaryotaCyanobacteria Sp.n/aNASchulz and Dickschat 2007
ProkaryotaLentilactobacillus BuchneriNANASquara et al. 2022
ProkaryotaLacticaseibacillus ParacaseiNANASquara et al. 2022
Saccharomyces CerevisiaeQin et al. 2024
Bacillus ToyonensisKoilybayeva et al. 2023
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB-LennoxSPME/GC-MSno
ProkaryotaStreptococcus PneumoniaeModified Lacks MediaSPME/GCxGC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaTuber MagnatumGC-MS-Ono
ProkaryotaLactobacillus Rhamnosuscurd-based broth mediumGC/MSyes
ProkaryotaStaphylococcus Sp.n/an/ano
ProkaryotaCyanobacteria Sp.n/an/ano
ProkaryotaLentilactobacillus Buchnerimaize silageHS-SPME coupled with GC-TOF MSno
ProkaryotaLacticaseibacillus Paracaseimaize silageHS-SPME coupled with GC-TOF MSno
Saccharomyces Cerevisiaefermentation of mulberry wineHS-SPME-GC-MSno
Bacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno