Results for:
PubChem ID: 11747

Pentane-2,3-dione

Mass-Spectra

Compound Details

Synonymous names
Acetylpropionyl
TZMFJUDUGYTVRY-UHFFFAOYSA-N
Acetyl propionyl
ethyl methyl diketone
K4WBE45SCM
Acetylpropionyl (VAN)
AC1L1Y1F
Acetyl propionyl (natural)
UNII-K4WBE45SCM
KSC160Q8B
2,3-PENTANEDIONE
2,3-Pentadione
NSC7613
ACMC-209mhh
7386AF
P0051
BDBM22765
CTK0G0880
2,3-Pentanedione, analytical standard
SCHEMBL106990
CHEMBL192809
pentane-2,3-dione
HSDB 8326
2,3-pentane-dione
Benzil-related compound, 43
CCRIS 2946
OR127960
LS-3016
DTXSID6051435
SBB061626
NSC 7613
NSC-7613
OR010865
OR205498
2,3-Pentanedione(Acetyl Propionyl)
Pentan-2,3-dione
CHEBI:52774
ZINC1683666
CJ-27763
KB-17072
TRA0097216
CJ-06348
AN-21588
ANW-33411
MFCD00009313
ZINC01683666
TR-020776
RTR-020776
ST51047633
DB-003231
I14-1196
Q-100694
AKOS009156847
BRN 1699638
FEMA No. 2841
FT-0609761
CH3C(O)C(O)C2H5
2,3-Pentanedione, 97%
600-14-6
1341-45-3
MCULE-3065014067
EINECS 209-984-8
Nat. 2.3 Pentanedione(Nat. Acetyl Propionyl)
114866-94-3
MolPort-003-928-409
2,3-Pentanedione, natural, >=96%, FG
2,3-Pentanedione, >=96%, FCC, FG
4-01-00-03660 (Beilstein Handbook Reference)
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
Molweight100.117
LogP1.1
Atoms15
Bonds14
H-bond Acceptor2
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaLactobacillus Rhamnosus CIRM1436naDomiati cheesePogačić et al., 2016
BacteriaCyanobacterian/aSchulz and Dickschat, 2007
BacteriaStaphylococcus Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaLactobacillus Rhamnosus CIRM1436curd-based broth mediumGC/MSYes
BacteriaCyanobacterian/an/a
BacteriaStaphylococcus Sp.n/an/a