Results for:
PubChem ID: 7967

Cyclohexanone

Mass-Spectra

Compound Details

Synonymous names
CYCLOHEXANONE
108-94-1
Ketohexamethylene
Pimelic ketone
Sextone
Nadone
Anon
Anone
Cyclohexanon
Hexanon
Hytrol O
ketocyclohexane
oxocyclohexane
Pimelin ketone
Cykloheksanon
Cicloesanone
Hytrolo
Cyclic ketone
NCI-C55005
RCRA waste number U057
NSC 5711
9003-41-2
MFCD00001625
CHEMBL18850
5QOR3YM052
DTXSID6020359
CHEBI:17854
NSC-5711
Cyclohexanon [Dutch]
Caswell No. 270
Cicloesanone [Italian]
Cykloheksanon [Polish]
CYH
DTXCID00359
CCRIS 5897
UNII-5QOR3YM052
CAS-108-94-1
HSDB 186
EINECS 203-631-1
UN1915
RCRA waste no. U057
EPA Pesticide Chemical Code 025902
cylcohexanone
cylohexanone
cyclo-hexanone
2-cyclohexanone
4-cyclohexanone
AI3-00041
Cyclohexanone,(S)
Cyclohexanon(dutch)
Cyclohexanone ACS grade
BDBM6
Cyclohexanone, 99.8%
WLN: L6VTJ
CYCLOHEXANONE [MI]
bmse000405
EC 203-631-1
CYCLOHEXANONE [FHFI]
CYCLOHEXANONE [HSDB]
CYCLOHEXANONE [IARC]
CYCLOHEXANONE [INCI]
MLS002152896
BIDD:ER0292
Cyclohexanone, LR, >=99%
Cyclohexanone, p.a., 99.0%
Cyclohexanone, AR, >=99.5%
NSC5711
Cyclohexanone, analytical standard
HMS3039C04
Tox21_202121
Tox21_302750
s6236
STL183287
AKOS000119815
DB02060
MCULE-5664385838
UN 1915
Cyclohexanone, ACS reagent, >=99.0%
Cyclohexanone, ReagentPlus(R), 99.8%
NCGC00091786-01
NCGC00091786-02
NCGC00256489-01
NCGC00259670-01
9075-99-4
SMR001224507
Cyclohexanone 5000 microg/mL in Methanol
Cyclohexanone, puriss., >=99.5% (GC)
Cyclohexanone, SAJ first grade, >=98.0%
DB-059799
Cyclohexanone, Selectophore(TM), >=99.5%
NS00001732
Cyclohexanone [UN1915] [Flammable liquid]
Cyclohexanone, JIS special grade, >=99.0%
Cyclohexanone, Vetec(TM) reagent grade, 98%
EN300-19567
C00414
Cyclohexanone, puriss. p.a., >=99.5% (GC)
Q409178
J-520160
F0001-0185
InChI=1/C6H10O/c7-6-4-2-1-3-5-6/h1-5H
Z104474256
Microorganism:

Yes

IUPAC namecyclohexanone
SMILESC1CCC(=O)CC1
InchiInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
FormulaC6H10O
PubChem ID7967
Molweight98.14
LogP0.8
Atoms7
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationketones
CHEBI-ID17854
Supernatural-IDSN0165553

mVOC Specific Details

Boiling Point
DegreeReference
155.6 °C peer reviewed
Volatilization
The Henry's Law constant for cyclohexanone, 9.00X10-6 atm-cu m/mol at 25 degC(1), may be used to estimated the volatilization half-lives of cyclohexanone from a model river and lake. Its half-life in a 1 m deep model river with a 1 m/s current and 3 m/s wind is 4.1 days(2). Its half-life in a model lake 1 m deep with a 0.05 m/s current and a 0.5 m/s wind is 33 days. In view of cyclohexanone's moderate vapor pressure, 4.33 mm Hg at 25 degC(3), and low soil adsorptivity, it would be expected to volatilize from surface layers of soil(2).
Literature: (1) Hawthorne SB et al; Environ Sci Technol 19: 992-7 (1985) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. NY,NY: McGraw Hill Book Co pp. 15-15 to 15-29 (1982) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals. NY,NY: Hemisphere Publ. Corp. 4 Vol (1989)
Soil Adsorption
The Koc for cyclohexanone estimated using structure activity relationships (SAR) is 15(1). A Koc of 17 can be estimated from the water solubility, 23,000 mg/L(2), using a recommended regression equation(3). According to a suggested classification scheme(4), these Koc values indicate that cyclohexanone will be highly mobile in soil.
Literature: (1) Meylan WM, Howard PH; Environ Sci Technol 26: 1560-7 (1992) (2) Riddick JA et al; Organic Solvents, 4th ed pp. 344-5. NY,NY: Wiley (1986) (3) Lyman WJet al; Handbook of Chemical Property Estimation Methods. NY,NY: McGraw Hill Book Co (1982) (4) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
5 mm Hg at 26.4 deg CThe Merck Index. 10th ed. Rahway, New Jersey: Merck Co., Inc., 1983., p. 391
MS-Links
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMycobacterium TuberculosisNANAKolk et al. 2012
EukaryotaAspergillus FumigatusNANAPerl et al. 2011
EukaryotaCandida AlbicansNANAPerl et al. 2011
ProkaryotaBacillus Subtilisantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
ProkaryotaPseudomonas Fluorescensantibacterial activity against growth of Ralstonia solanacearumPlant Bacteriology Lab, Division of Plant Pathology, Indian Council of Agricultural Research - Indian Agricultural Research Institute, New DelhiKashyap et al. 2022
EukaryotaFusarium OxysporumNAMoisan et al. 2021
ProkaryotaStaphylococcus EpidermidisAmerican Type Culture CollectionJenkins and Bean 2020
ProkaryotaCalothrix Sp.n/aNAHöckelmann and Jüttner 2004
ProkaryotaPlectonema Sp.n/aNAHöckelmann and Jüttner 2004
ProkaryotaPedobacter Sp.narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al. 2014
EukaryotaCryptococcus NemorosusNANALjunggren et al. 2019
Staphylococcus AureusWang et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMycobacterium Tuberculosis7H9 OADCTD/GC-MSno
EukaryotaAspergillus FumigatusColumbia sheep bloodTD/GC-MS and MCC-IMSno
EukaryotaCandida AlbicansColumbia sheep bloodTD/GC-MS and MCC-IMSno
ProkaryotaBacillus SubtilisLB agarGC-MSno
ProkaryotaPseudomonas FluorescensLB agarGC-MSno
EukaryotaFusarium Oxysporum1/5th PDA mediumGC-MSno
ProkaryotaStaphylococcus EpidermidisBHI mediaHS-SPME/GC×GC-TOFMSno
ProkaryotaCalothrix Sp.n/an/ano
ProkaryotaPlectonema Sp.n/an/ano
ProkaryotaPedobacter Sp.sand containing artificial root exudatesGC/MSno
EukaryotaCryptococcus Nemorosusliquid YPD mediumGC-MSno
Staphylococcus Aureusraw Shiyang chickenHS-GC-IMS/HS-SPME-GC-MSno