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108-94-1 molecular structure
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cyclohexanone

ChemBase ID: 1825
Molecular Formular: C6H10O
Molecular Mass: 98.143
Monoisotopic Mass: 98.07316494
SMILES and InChIs

SMILES:
O=C1CCCCC1
Canonical SMILES:
O=C1CCCCC1
InChI:
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
InChIKey:
JHIVVAPYMSGYDF-UHFFFAOYSA-N

Cite this record

CBID:1825 http://www.chembase.cn/molecule-1825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexanone
IUPAC Traditional name
ANON
cyclohexanone
Synonyms
oxocyclohexane
pimelic ketone
ketohexamethylene
cyclohexyl ketone
ketocyclohexane
hexanoe
Hydrol-e
Sextone
K
Cyclohexanone
Cyclohexanone, ACS
Cyclohexanone
CYCLOHEXANONE ACS REAGENT GRADE
环己酮
环己酮, ACS
CAS Number
108-94-1
EC Number
203-631-1
MDL Number
MFCD00001625
Beilstein Number
385735
Merck Index
142726
PubChem SID
24867890
24892304
24857528
24857531
46505038
24845302
24901934
160965280
24864732
PubChem CID
7967
CHEBI ID
17854
CHEMBL
18850
Chemspider ID
7679
DrugBank ID
DB02060
FEMA ID
3909
KEGG ID
C00414
Unique Ingredient Identifier
5QOR3YM052
Wikipedia Title
Cyclohexanone
Flavis Number
7.148

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 1.4881942  LogD (pH = 7.4) 1.4881942 
Log P 1.4881942  Molar Refractivity 28.2474 cm3
Polarizability 11.123001 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 1.03  LOG S -0.7 
Solubility (Water) 1.96e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
25 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
90 g/L in water expand Show data source
Miscible in all organic solvents expand Show data source
Apperance
APHA: ≤10 expand Show data source
Colorless liquid expand Show data source
Liquid expand Show data source
Melting Point
-26°C expand Show data source
-28.9 °C expand Show data source
-47 °C expand Show data source
-47 °C(lit.) expand Show data source
Boiling Point
153 - 156 °C at 1013 hPa expand Show data source
154-156°C expand Show data source
155 °C(lit.) expand Show data source
155.65 °C expand Show data source
Flash Point
111.2 °F expand Show data source
43 °C (closed cup) expand Show data source
44 °C expand Show data source
47°C(116°F) expand Show data source
Auto Ignition Point
788 °F expand Show data source
ca. 430 °C expand Show data source
Density
.946 - .947 g/cm3 at 20 °C expand Show data source
0.947 g/mL at 25 °C(lit.) expand Show data source
0.9478 expand Show data source
0.9478 g/mL, liquid expand Show data source
0.948 expand Show data source
Refractive Index
1.447 expand Show data source
1.4507 expand Show data source
n20/D 1.450 expand Show data source
n20/D 1.450(lit.) expand Show data source
n20/D 1.451 expand Show data source
Vapor Pressure
3.4 mmHg ( 20 °C) expand Show data source
4.5 hPa at 20 °C expand Show data source
Vapor Density
3.38 (air = 1) expand Show data source
3.4 (vs air) expand Show data source
Hydrophobicity(logP)
0.81 [HANSCH,C ET AL. (1995)] expand Show data source
Viscosity
2.02 cP at 25 °C expand Show data source
Std enthalpy of combustion
-3519.3 kJmol-1 expand Show data source
Std enthalpy of formation
-270.7 kJ mol-1 expand Show data source
Std molar entropy
+229.03 J.K-1.mol-1 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
GW1050000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1915 expand Show data source
UN1915 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
10-20 expand Show data source
10-20/21/22-38-41 expand Show data source
R:10-20-53 expand Show data source
R10, R20 expand Show data source
Safety Statements
2-25 expand Show data source
25 expand Show data source
26-36/37/39 expand Show data source
S:23-25-29 expand Show data source
S2, S25 expand Show data source
EU Classification
F1 expand Show data source
EU Hazard Identification Number
3B expand Show data source
Emergency Response Guidebook(ERG) Number
127 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
Warning expand Show data source
NFPA704
NFPA 704 diagram
2
1
expand Show data source
Explode Limits
1.1 %, 100 °F expand Show data source
9.4 % expand Show data source
GHS Hazard statements
H226-H302 + H312 + H332-H315-H318 expand Show data source
H226-H332 expand Show data source
GHS Precautionary statements
P210-P241-P261-P303+P361+P353-P403+P235-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1915 3/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥98.0% expand Show data source
≥99.0% expand Show data source
≥99.5% expand Show data source
≥99.5% (GC) expand Show data source
≥99.9% expand Show data source
≥99.9% (GC) expand Show data source
99.8% expand Show data source
99+% expand Show data source
Grade
ACS expand Show data source
ACS reagent expand Show data source
analytical standard expand Show data source
JIS special grade expand Show data source
puriss. expand Show data source
puriss. p.a. expand Show data source
REAGENT expand Show data source
ReagentPlus® expand Show data source
SAJ first grade expand Show data source
Selectophore™ expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Suitability
GC-Headspace tested expand Show data source
Evaporation Residue
≤0.05% expand Show data source
Impurities
≤0.05% water expand Show data source
≤0.1% water expand Show data source
≤0.2% water (Karl Fischer) expand Show data source
≤0.5% water expand Show data source
Cation Traces
Al: ≤0.5 mg/kg expand Show data source
Ba: ≤0.1 mg/kg expand Show data source
Bi: ≤0.1 mg/kg expand Show data source
Ca: ≤0.5 mg/kg expand Show data source
Cd: ≤0.05 mg/kg expand Show data source
Co: ≤0.02 mg/kg expand Show data source
Cr: ≤0.02 mg/kg expand Show data source
Cu: ≤0.02 mg/kg expand Show data source
Fe: ≤0.1 mg/kg expand Show data source
K: ≤0.5 mg/kg expand Show data source
Li: ≤0.1 mg/kg expand Show data source
Mg: ≤0.1 mg/kg expand Show data source
Mn: ≤0.02 mg/kg expand Show data source
Mo: ≤0.1 mg/kg expand Show data source
Na: ≤0.5 mg/kg expand Show data source
Ni: ≤0.02 mg/kg expand Show data source
Pb: ≤0.1 mg/kg expand Show data source
Sr: ≤0.1 mg/kg expand Show data source
Zn: ≤0.1 mg/kg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
C6H10(=O) expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02194040 external link
ACS Reagent Grade
Purity: >99%
DrugBank - DB02060 external link
Item Information
Drug Groups experimental
Description Cyclohexanone (also known as oxocyclohexane, pimelic ketone, ketohexamethylene, cyclohexyl ketone or ketocyclohexane) is a six-carbon cyclic molecule with a ketone functional group. It is a colorless, oily liquid with an acetone-like smell.
External Links
Wikipedia
Sigma Aldrich - W390909 external link
Packaging
1 kg in glass bottle
10 kg in steel drum
1 sample in glass bottle
25 kg in comp drum