Results for:
PubChem ID: 7802

Heptan-3-one

Mass-Spectra

Compound Details

Synonymous names
3-Heptanone
Heptan-3-one
106-35-4
Butyl ethyl ketone
n-Butyl ethyl ketone
Aethylbutylketon
Ethylbutylcetone
Ethyl n-butyl ketone
ETHYL BUTYL KETONE
Ethylbutylketon
Etilbutilchetone
Ethyl-n-butyl ketone
Eptan-3-one
Heptan-3-on
FEMA No. 2545
Ethyl butyl ketone 3-Heptanone
Aethylbutylketon [German]
NSC 8448
n-Heptan-3-one
Heptan-3-on [Dutch, German]
n-C4H9COC2H5
10GA6SR3AT
NSC-8448
Aethylbutylketon (german)
Hexanone, methyl-
Heptan-3-on (DUTCH, GERMAN)
Ethylbutylketon [Dutch]
Eptan-3-one [Italian]
Ethylbutylcetone [French]
Etilbutilchetone [Italian]
HSDB 1816
EINECS 203-388-1
UNII-10GA6SR3AT
BRN 0506161
AI3-19684
3-Oxoheptane
MFCD00009483
3-Heptanone, 96%
3-Heptanone, 98%
3-HEPTANONE [FCC]
3-HEPTANONE [FHFI]
3-HEPTANONE [HSDB]
4-01-00-03321 (Beilstein Handbook Reference)
SCHEMBL105902
WLN: 4V2
DTXSID2047438
Fehling's reagent II for sugars
3-Heptanone, analytical standard
CHEBI:50139
FEMA 2545
NSC8448
BBL011476
LMFA12000047
STL146588
AKOS005721019
MCULE-7758340382
VS-02958
H0038
NS00012040
EN300-72299
D90783
A801423
J-512587
Q1287838
Z406378226
InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H
Microorganism:

Yes

IUPAC nameheptan-3-one
SMILESCCCCC(=O)CC
InchiInChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
FormulaC7H14O
PubChem ID7802
Molweight114.19
LogP1.8
Atoms8
Bonds4
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID50139
Supernatural-IDSN0244540

mVOC Specific Details

Boiling Point
DegreeReference
147 °C peer reviewed
Volatilization
The Henry's Law constant for 3-heptanone is estimated as 9.1X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 2.6 mm Hg(1), and water solubility, 4,300 mg/L(2). This Henry's Law constant indicates that 3-heptanone 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 13 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 7.4 days(SRC). 3-Heptanone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 3-heptanone from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals Supplement NY: Hemisphere Pub Corp (1993) (2) Flick EW; Industrial Solvents Handbook 4th ed. Noyes Data Corp., Park Ridge, NJ p. 661 (1991) (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 3-heptanone is estimated as 44(SRC), using a water solubility of 4,300 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 3-heptanone is expected to have very high mobility in soil.
Literature: (1) Flick EW; Industrial Solvents Handbook 4th ed. Noyes Data Corp., Park Ridge, NJ p. 661 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-5 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.6 mm Hg at 20 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaLB-LennoxSPME/GC-MSno
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaMycobacterium TuberculosisVersaTREKTD/GC-MSno
ProkaryotaKlebsiella PneumoniaeLBSPME / GCxGC-TOFMSno
EukaryotaMetschnikowia Fructicolaliquid YPD mediumGC-MSno