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10226-30-9 molecular structure
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6-chlorohexan-2-one

ChemBase ID: 75123
Molecular Formular: C6H11ClO
Molecular Mass: 134.60394
Monoisotopic Mass: 134.04984265
SMILES and InChIs

SMILES:
O=C(C)CCCCCl
Canonical SMILES:
ClCCCCC(=O)C
InChI:
InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
InChIKey:
CMDIDTNMHQUVPE-UHFFFAOYSA-N

Cite this record

CBID:75123 http://www.chembase.cn/molecule-75123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chlorohexan-2-one
IUPAC Traditional name
6-chlorohexan-2-one
5-chlorovaleroyl
Synonyms
6-Chloro-2-hexanone
6-Chloro-2-hexanone
6-Chlorohexan-2-one
6-氯-2-己酮
CAS Number
10226-30-9
EC Number
233-546-5
MDL Number
MFCD00191625
PubChem SID
162040041
24873821
PubChem CID
82468

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.64294  H Acceptors
H Donor LogD (pH = 5.5) 1.6138662 
LogD (pH = 7.4) 1.6138662  Log P 1.6138662 
Molar Refractivity 35.0034 cm3 Polarizability 13.691418 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)
Boiling Point
85.5-86.5 °C/16 mmHg(lit.) expand Show data source
86°C/16mm expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
91°C(196°F) expand Show data source
Density
1.02 expand Show data source
1.02 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4435 expand Show data source
n20/D 1.4435(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
Cl(CH2)4COCH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 515442 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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