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502-42-1 molecular structure
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cycloheptanone

ChemBase ID: 91089
Molecular Formular: C7H12O
Molecular Mass: 112.16958
Monoisotopic Mass: 112.088815
SMILES and InChIs

SMILES:
O=C1CCCCCC1
Canonical SMILES:
O=C1CCCCCC1
InChI:
InChI=1S/C7H12O/c8-7-5-3-1-2-4-6-7/h1-6H2
InChIKey:
CGZZMOTZOONQIA-UHFFFAOYSA-N

Cite this record

CBID:91089 http://www.chembase.cn/molecule-91089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cycloheptanone
IUPAC Traditional name
cycloheptanone
Synonyms
Suberone
1-Oxocycloheptane
Cycloheptanone 97%
CYCLOHEPTANONE
Cycloheptanone
环庚酮
CAS Number
502-42-1
EC Number
207-937-6
MDL Number
MFCD00004159
Beilstein Number
969823
Merck Index
142722
PubChem SID
24857345
24893205
162077793
PubChem CID
10400
CHEMBL
18607
Chemspider ID
9971
Wikipedia Title
Cycloheptanone

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.932763  LogD (pH = 7.4) 1.932763 
Log P 1.932763  Molar Refractivity 32.8484 cm3
Polarizability 12.9650955 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
Colorless liquid expand Show data source
Melting Point
-21°C expand Show data source
-21°C expand Show data source
Boiling Point
177-179°C expand Show data source
179 °C(lit.) expand Show data source
179–181 °C expand Show data source
179-181°C expand Show data source
Flash Point
132.8 °F expand Show data source
55°C(131°F) expand Show data source
56 °C expand Show data source
56°C expand Show data source
56 °C expand Show data source
Density
0.949 g/cm3 (20 °C) expand Show data source
0.951 g/mL at 25 °C(lit.) expand Show data source
0.952 expand Show data source
0.956 expand Show data source
Refractive Index
1.4610 expand Show data source
n20/D 1.461 expand Show data source
n20/D 1.461(lit.) expand Show data source
Storage Warning
Flammable expand Show data source
RTECS
GU3325000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1224 expand Show data source
UN1224 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
10-22 expand Show data source
22-41 expand Show data source
R41 expand Show data source
Safety Statements
26-39 expand Show data source
36 expand Show data source
S23 S24/25 S26 S39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H302-H318 expand Show data source
H301-H226 expand Show data source
GHS Precautionary statements
P210-P241-P301+P310-P303+P361+P353-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1224 3/PG 3 expand Show data source
Purity
≥95.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C7H12(=O) expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214892 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - C99000 external link
Packaging
25, 100, 250 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Reaction with tributyl[(methoxymethoxy)methyl]stannane (see Tri-n-butyltin hydride, A13298) is the equivalent of attack by hydroxymethyl anion: Org. Synth. Coll., 9, 493 (1998):
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PATENTS

PATENTS

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INTERNET

INTERNET

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