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39207-65-3 molecular structure
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2-(2-methylpropanoyl)cyclohexan-1-one

ChemBase ID: 144601
Molecular Formular: C10H16O2
Molecular Mass: 168.23284
Monoisotopic Mass: 168.11502975
SMILES and InChIs

SMILES:
CC(C)C(=O)C1CCCCC1=O
Canonical SMILES:
O=C1CCCCC1C(=O)C(C)C
InChI:
InChI=1S/C10H16O2/c1-7(2)10(12)8-5-3-4-6-9(8)11/h7-8H,3-6H2,1-2H3
InChIKey:
PFOYYSGBGILOQZ-UHFFFAOYSA-N

Cite this record

CBID:144601 http://www.chembase.cn/molecule-144601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylpropanoyl)cyclohexan-1-one
IUPAC Traditional name
2-(2-methylpropanoyl)cyclohexan-1-one
Synonyms
2-(2-Methyl-1-oxopropyl)cyclohexanone
2-Isobutyrylcyclohexanone
2-Isobutyrylcyclohexanone
2-(2-甲基-1-氧代丙烷)环己酮
2-异丁酰基环己酮
CAS Number
39207-65-3
MDL Number
MFCD00466185
PubChem SID
162238813
PubChem CID
11469301

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11469301 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.033692  H Acceptors
H Donor LogD (pH = 5.5) 2.794762 
LogD (pH = 7.4) 2.7060583  Log P 2.7960207 
Molar Refractivity 47.2916 cm3 Polarizability 18.565256 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
104 °C expand Show data source
219.2 °F expand Show data source
Density
1.0076 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.5006 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
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
Purity
95+% expand Show data source
96% expand Show data source
Empirical Formula (Hill Notation)
C10H16O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682675 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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