Results for:
PubChem ID: 31246

Heptan-4-one

Mass-Spectra

Compound Details

Synonymous names
HCFAJYNVAYBARA-UHFFFAOYSA-N
Butyrone
Dipropyl ketone
Propyl ketone
4-Oxoheptane
4-Heptanone
heptane-4-one
Di-n-propyl ketone
4-Heptanone, analytical standard
Heptan-4-one
AC1L1L87
UN2710
7788AF
ACMC-209aob
SCHEMBL25174
NSC8692
HMDB04814
CTK0H8224
RL01061
WLN: 3V3
4-Heptanone (natural)
9BN582JQ61
SCHEMBL9188666
UN 2710
DTXSID6047650
Jsp001557
LP026351
STL141080
LS-2786
NSC 8692
SCHEMBL8508397
NSC-8692
SBB060386
BBL009715
OR034046
ZINC1648177
UNII-9BN582JQ61
A805025
CHEBI:89484
AN-22907
TRA0022280
ANW-18105
4-Heptanone, 98%
BP-12815
CJ-26599
SC-79626
ZINC01648177
BB_SC-6946
MFCD00009403
LMFA12000118
AI3-15181
KB-192089
ST51046576
TR-003666
RTR-003666
AKOS000118993
S14-1444
(n-C3H7)2CO
J-515446
J-004897
BRN 1699049
FEMA No. 2546
FT-0618576
4-Heptanone, >=97%, FG
123-19-3
MCULE-1621649928
EINECS 204-608-9
Dipropyl ketone [UN2710] [Flammable liquid]
MolPort-001-759-310
Dipropyl ketone [UN2710] [Flammable liquid]
26074-EP2314558A1
26074-EP2289965A1
4-01-00-03323 (Beilstein Handbook Reference)
InChI=1/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H
Microorganism:

Yes

IUPAC nameheptan-4-one
SMILESCCCC(=O)CCC
InchiInChI=1S/C7H14O/c1-3-5-7(8)6-4-2/h3-6H2,1-2H3
FormulaC7H14O
PubChem ID31246
Molweight114.188
LogP2.4
Atoms22
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetone ketones

mVOC Specific Details

Volatilization
The Henry's Law constant for dipropyl ketone is estimated as 2.4X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 5.2 mm Hg at 20 deg C(1), and water solubility, 3.19X10+3 mg/L(2). This Henry's Law constant indicates that dipropyl ketone 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 3.7 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 5.4 days(SRC). Dipropyl ketone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of dipropyl ketone from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Lewis RJ Sr; Hawley's Condensed Chemical Dictionary 15th ed., New York, NY: John Wiley & Sons, Inc., p. 468 (2007) (2) Yalkowsky SH, He Y; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p.425 (2003) (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
The Koc of dipropyl ketone is estimated as 178(SRC), using a log Kow of 2.04(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that dipropyl ketone is expected to have moderate mobility in soil.
Literature: (1) Abraham MH et al; J Pharm Sci 83: 1085-1100 (1994) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2010. Available from, as of Feb 15, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5.2 mm Hg at 20 deg CLewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 468
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBurkholderia Ambifaria LMG 17828n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19182n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaBurkholderia Ambifaria LMG 19467n/aBurkholderia ambifaria LMG 17828 from root, LMG 19182 from rhizosphere and LMG 19467 from clinical.Groenhagen et al., 2013
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
FungiAmpelomyces Sp. F-a-3nanaNaznin et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBurkholderia Ambifaria LMG 17828Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19182Luria-Bertani medium, Malt Extractn/a
BacteriaBurkholderia Ambifaria LMG 19467Luria-Bertani medium, Malt Extractn/a
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
FungiAmpelomyces Sp. F-a-3naSPME-GC/MSNo