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2408-37-9 molecular structure
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2,2,6-trimethylcyclohexan-1-one

ChemBase ID: 136850
Molecular Formular: C9H16O
Molecular Mass: 140.22274
Monoisotopic Mass: 140.12011513
SMILES and InChIs

SMILES:
CC1CCCC(C1=O)(C)C
Canonical SMILES:
CC1CCCC(C1=O)(C)C
InChI:
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
InChIKey:
ZPVOLGVTNLDBFI-UHFFFAOYSA-N

Cite this record

CBID:136850 http://www.chembase.cn/molecule-136850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,6-trimethylcyclohexan-1-one
IUPAC Traditional name
2,2,6-trimethylcyclohexan-1-one
Synonyms
2,2,6-Trimethylcyclohexanone
2,2,6-三甲基环己酮
CAS Number
2408-37-9
EC Number
219-309-9
MDL Number
MFCD00045550
Beilstein Number
1905593
PubChem SID
162231118
24889656
24901722
PubChem CID
17000
FEMA ID
3473
Council of Europe Number
686
Flavis Number
7.045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17000 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.130181  LogD (pH = 7.4) 3.130181 
Log P 3.130181  Molar Refractivity 41.8974 cm3
Polarizability 16.652328 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
178-179 °C(lit.) expand Show data source
178-179°C expand Show data source
Flash Point
123.8 °F expand Show data source
51 °C expand Show data source
51°C(125°F) expand Show data source
Density
0.904 expand Show data source
0.904 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4470 expand Show data source
n20/D 1.447(lit.) expand Show data source
n20/D 1.448 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
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 expand Show data source
10-36/37/38 expand Show data source
Safety Statements
23-24/25 expand Show data source
7-26-33-37-43-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A 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 1224 3/PG 3 expand Show data source
Purity
≥98% expand Show data source
≥99.0% (GC) expand Show data source
97% expand Show data source
Grade
NI expand Show data source
puriss. expand Show data source
Linear Formula
(CH3)3C6H7(=O) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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