Results for:
PubChem ID: 8034

5-methylhexan-2-one

Mass-Spectra

Compound Details

Synonymous names
5-METHYL-2-HEXANONE
110-12-3
5-Methylhexan-2-one
2-Hexanone, 5-methyl-
Isoamyl methyl ketone
Isopentyl methyl ketone
Methyl isoamyl ketone
MIAK
2-Methyl-5-hexanone
Ketone, methyl isoamyl
Methyl isopentyl ketone
Isobutylacetone
(CH3)2CHCH2CH2COCH3
3-Methylbutyl methyl ketone
DTXSID5021914
CHEBI:88432
6O4A4A5F28
MFCD00008950
5-Methyl-2-hexanone, 99%
DTXCID801914
CAS-110-12-3
HSDB 2885
5-Methyl-hexan-2-one
EINECS 203-737-8
UN2302
BRN 0506163
UNII-6O4A4A5F28
methylisoamyl ketone
2-hexanone-5-methyl
methyl iso-amyl ketone
EC 203-737-8
SCHEMBL35996
4-01-00-03329 (Beilstein Handbook Reference)
CHEMBL45354
5-Methylhexan-2-one [UN2302] [Flammable liquid]
METHYL-2-HEXANONE, 5-
Tox21_201346
Tox21_302906
5-METHYL-2-HEXANONE [HSDB]
LMFA12000037
AKOS000119819
UN 2302
NCGC00249030-01
NCGC00256572-01
NCGC00258898-01
DB-040899
I0087
NS00010079
EN300-19620
J-517759
Q2152381
5-Methylhexan-2-one [UN2302] [Flammable liquid]
InChI=1/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H
Microorganism:

Yes

IUPAC name5-methylhexan-2-one
SMILESCC(C)CCC(=O)C
InchiInChI=1S/C7H14O/c1-6(2)4-5-7(3)8/h6H,4-5H2,1-3H3
FormulaC7H14O
PubChem ID8034
Molweight114.19
LogP1.9
Atoms8
Bonds3
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID88432
Supernatural-IDSN0084624

mVOC Specific Details

Boiling Point
DegreeReference
144 °C peer reviewed
Volatilization
The Henry's Law constant for 5-methyl-2-hexanone is estimated as 1.6X10-4 atm-cu m/mole(SRC) derived from its vapor pressure, 5.77 mm Hg(1), and water solubility, 5400 mg/L(2). This Henry's Law constant indicates that 5-methyl-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 10 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 6.2 days(SRC). 5-Methyl-2-hexanone's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 5-methyl-2-hexanone from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Alarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995) (2) Amoore JE, Hautala E; J Appl Toxicol 3: 272-90 (1983) (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 5-methyl-2-hexanone is estimated as 250(SRC), using a log Kow of 1.88(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 5-methyl-2-hexanone is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 35 (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: 17-28 (1983)
Vapor Pressure
PressureReference
5.77 mm Hg at 25 deg CAlarie Y et al; Toxicol Appl Pharmacol 134: 92-99 (1995)
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacillus Subtilisantifungal activity against Alternaria solaniisolate from rhizosphere of potato in Shandong and Hebei Province in ChinaZhang et al. 2020
EukaryotaCandida AlbicansATCC MYA-2876, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida GlabrataATCC 90030, American Type Culture CollectionCosta et al. 2020
EukaryotaCandida TropicalisATCC 750, American Type Culture CollectionCosta et al. 2020
ProkaryotaCoraliitalea Coraliiisolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaLitoreibacter Sp.isolate from the algal Chromera velia CCAP 1602/1Koteska et al. 2023
ProkaryotaXanthomonas Campestrisn/aNAWeise et al. 2012
EukaryotaSaccharomyces CerevisiaeNANAZhao et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacillus SubtilisLB mediaHS-SPME/GC-MSyes
EukaryotaCandida AlbicansYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida GlabrataYGC mediaHS-SPME/GC-GC-ToFMSno
EukaryotaCandida TropicalisYGC mediaHS-SPME/GC-GC-ToFMSno
ProkaryotaCoraliitalea Coraliimarine broth agarOSSA/GC-MSno
ProkaryotaLitoreibacter Sp.marine broth agarOSSA/GC-MSno
ProkaryotaXanthomonas CampestrisNBIIClosed airflow-system/GC-MS and PTR-MSno
EukaryotaSaccharomyces Cerevisiaesynthetic grape juiceHS-SPMEno