Results for:
PubChem ID: 11583

Hexan-2-one

Mass-Spectra

Compound Details

Synonymous names
2-HEXANONE
Hexan-2-one
591-78-6
Hexanone
Butyl methyl ketone
Methyl butyl ketone
2-Oxohexane
Propylacetone
n-Butyl methyl ketone
Methyl N-butyl ketone
Hexanone-2
Ketone, butyl methyl
MNBK
30637-87-7
2-Hexanone Methyl n-butyl ketone
n-C4H9COCH3
6QDY60NH6N
CHEBI:89206
2-Hexanone, analytical standard
methylbutyl ketone
HSDB 543
methyl-n-butyl ketone
EINECS 209-731-1
UNII-6QDY60NH6N
BRN 1737676
CCRIS 8810
2-hexanal
hexane-2-one
2 -hexanone
?2-Hexanone
methyl-4-pentanone
2-HEXANONE [HSDB]
SCHEMBL43282
4-01-00-03298 (Beilstein Handbook Reference)
2-hexanone_GurudeebanSatyavani
CHEMBL195861
DTXSID0022068
METHYL BUTYL KETONE [MI]
2-Hexanone, reagent grade, 98%
METHYLBUTYLKETONE [USP-RS]
STR04219
BBL011434
LMFA12000048
MFCD00009482
STL146542
AKOS000118992
MCULE-3554390184
2-Hexanone, purum, >=96.0% (GC)
PD124154
DB-003271
H0114
NS00008836
EN300-19141
A801945
A832195
Q209404
J-509559
Q63399049
F0001-1552
InChI=1/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H
Microorganism:

Yes

IUPAC namehexan-2-one
SMILESCCCCC(=O)C
InchiInChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
FormulaC6H12O
PubChem ID11583
Molweight100.16
LogP1.4
Atoms7
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID89206
Supernatural-IDSN0312859

mVOC Specific Details

Boiling Point
DegreeReference
127.2 °C peer reviewed
Volatilization
The Henry's Law constant for 2-hexanone is estimated as 9.3X10-5 atm-cu m/mole(SRC) derived from its vapor pressure, 11.6 mm Hg(1), and water solubility, 17,200 mg/L(2). This Henry's Law constant indicates that 2-hexanone 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 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 7 days(SRC). 2-Hexanone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 2-hexanone from dry soil surfaces may exist(SRC) based upon a vapor pressure of 11.6 mm Hg(1).
Literature: (1) Riddick JA et al; Organic Solvents: Physical Properties and Methods of Purification 4th ed NY,NY: Wiley Interscience (1986) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 301 (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 2-hexanone is estimated as 134(SRC), using a log Kow of 1.38(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-hexanone is expected to have high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR Hydrophobic, Electronic and Stearic Constants Washington,DC: Amer Chem Soc p. 24 (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
11.6 mm Hg at 25 deg CRiddick, J.A., W.B. Bunger, Sakano T.K. Techniques of Chemistry 4th ed., Volume II. Organic Solvents. New York, NY: John Wiley and Sons., 1985.
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAFitzgerald et al. 2021
ProkaryotaStaphylococcus AureusNANAFitzgerald et al. 2021
ProkaryotaPseudomonas AeruginosaNANABean et al. 2012
EukaryotaChaetomium Globosumwild strainsSchleibinger et al. 2005
EukaryotaEurotium Amstelodamiwild strainsSchleibinger et al. 2005
ProkaryotaKlebsiella Pneumoniaeclinical isolate,bacteremic patientsRees et al. 2017
ProkaryotaBacillus MegateriumNAMannaa et al. 2018
ProkaryotaPseudomonas ProtegensNAMannaa et al. 2018
ProkaryotaCollimonas Fungivoransn/aNAGarbeva et al. 2014
EukaryotaAspergillus Flavusn/aNABeck et al. 2012
EukaryotaAspergillus Parasiticusn/aNABeck et al. 2012
EukaryotaAspergillus Nigern/aNABeck et al. 2012
EukaryotaPenicillium Glabrumn/aNABeck et al. 2012
EukaryotaRhizopus Stolonifern/aNABeck et al. 2012
ProkaryotaCollimonas Pratensisn/aNAGarbeva et al. 2014
EukaryotaTuber MelanosporumT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al. 2007b
ProkaryotaKlebsiella Sp.n/aNASchulz and Dickschat 2007
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Lentinula EdodesGeng et al. 2024
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiBHISPME/GC-MSno
ProkaryotaEscherichia ColiTSBSPME/GC-MSno
ProkaryotaEscherichia ColiLBSPME/GC-MSno
ProkaryotaStaphylococcus AureusLBSPME/GC-MSno
ProkaryotaPseudomonas Aeruginosalysogeny brothSPME/GCxGC-MSno
EukaryotaChaetomium Globosumingrain (woodchip)SIM/GCMS / Tenaxno
EukaryotaEurotium Amstelodamiingrain (woodchip)SIM/GCMS / Tenaxno
ProkaryotaKlebsiella PneumoniaeBHI, LB, MHB, TSBSPME / GCxGC-TOFMSno
ProkaryotaBacillus Megateriumtryptic soy broth (TSB)gastight syringe, GC-MSno
ProkaryotaPseudomonas Protegenstryptic soy broth (TSB)gastight syringe, GC-MSno
ProkaryotaCollimonas Fungivoranssand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
EukaryotaAspergillus Flavuspotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaAspergillus Parasiticuspotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaAspergillus Nigerpotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaPenicillium Glabrumpotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
EukaryotaRhizopus Stoloniferpotato dextrose agar and Polyunsaturated Fatty AcidsSPME/ GC-MSno
ProkaryotaCollimonas Pratensissand supplemented with artificial root exudatesHeadspace trapping/GC-MSno
EukaryotaTuber Melanosporumyes
ProkaryotaKlebsiella Sp.n/an/ano
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno
Lentinula EdodesJiuqu (traditional wheat Qu)GC-IMSno