Results for:
PubChem ID: 7802

Heptan-3-one

Mass-Spectra

Compound Details

Synonymous names
Aethylbutylketon
Ethylbutylcetone
Etilbutilchetone
Ethylbutylketon
NGAZZOYFWWSOGK-UHFFFAOYSA-N
ETHYL BUTYL KETONE
Butyl ethyl ketone
Etilbutilchetone [Italian]
Hexanone,methyl-
3-Oxoheptane
Ethylbutylcetone [French]
Aethylbutylketon [German]
Ethylbutylketon [Dutch]
3-Heptanone
n-Butyl ethyl ketone
AC1L1PL0
AC1Q2V6R
Ethyl-n-butyl ketone
Ethyl n-butyl ketone
Hexanone, methyl-
10GA6SR3AT
3-Heptanone, analytical standard
Heptan-3-one
Ethyl butyl ketone 3-Heptanone
Eptan-3-one
KSC174S9B
Heptan-3-on
UNII-10GA6SR3AT
NSC8448
7786AF
ACMC-1BP93
CTK0H4990
SCHEMBL105902
RP19153
n-C4H9COC2H5
NE10657
n-Heptan-3-one
HSDB 1816
WLN: 4V2
NSC 8448
NSC-8448
LS-2785
OR036419
LP027663
DTXSID2047438
STL146588
BBL011476
ZINC1586745
CHEBI:50139
A801423
ANW-15335
3-Heptanone, 96%
CJ-05542
KB-32057
3-Heptanone, 98%
AN-22428
TRA0071765
ZINC01586745
LMFA12000047
BB_SC-7061
MFCD00009483
RT-000248
Eptan-3-one [Italian]
AI3-19684
J-512587
AKOS005721019
I14-4167
3-HEPTANONE 4-METHYL-
BRN 0506161
FEMA No. 2545
FT-0615773
EN300-72299
106-35-4
Z1259086980
Heptan-3-on (DUTCH, GERMAN)
Heptan-3-on [Dutch, German]
MCULE-7758340382
EINECS 203-388-1
91606-98-3
MolPort-001-769-757
4-01-00-03321 (Beilstein Handbook Reference)
InChI=1/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H
3-Heptanone solution, NMR reference standard, 1% in chloroform-d (99.8 atom % D), NMR tube size 5 mm x 8 in.
Microorganism:

Yes

IUPAC nameheptan-3-one
SMILESCCCCC(=O)CC
InchiInChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
FormulaCH3(CH2)3COCH2CH3
PubChem ID7802
Molweight114.188
LogP2.4
Atoms22
Bonds21
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationKetones

mVOC Specific Details

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

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaKlebsiella Pneumoniae ATCC 13883Rees et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaKlebsiella Pneumoniae ATCC 13883LBSPME / GCxGC-TOFMSno