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2816-57-1 molecular structure
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2,6-dimethylcyclohexan-1-one

ChemBase ID: 111772
Molecular Formular: C8H14O
Molecular Mass: 126.19616
Monoisotopic Mass: 126.10446507
SMILES and InChIs

SMILES:
CC1CCCC(C)C1=O
Canonical SMILES:
O=C1C(C)CCCC1C
InChI:
InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3
InChIKey:
AILVYPLQKCQNJC-UHFFFAOYSA-N

Cite this record

CBID:111772 http://www.chembase.cn/molecule-111772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethylcyclohexan-1-one
IUPAC Traditional name
cyclohexanone, 2,6-dimethyl-
Synonyms
2,6-DIMETHYLCYCLOHEXANONE
2,6-Dimethylcyclohexanone, mixture of isomers
2,6-Dimethylcyclohexanone
2,6-Dimethylcyclohexanone, cis + trans
2,6-二甲基环己酮,异构体混合物
2,6-二甲基环己酮
2,6-二甲基环己酮, 顺+ 反
CAS Number
2816-57-1
EC Number
220-570-6
MDL Number
MFCD00001637
Beilstein Number
1099000
PubChem SID
24846570
162097171
PubChem CID
17780

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5741668  LogD (pH = 7.4) 2.5741668 
Log P 2.5741668  Molar Refractivity 37.3964 cm3
Polarizability 14.80832 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
174-176 °C(lit.) expand Show data source
174-176°C expand Show data source
90-91 °C/18 mmHg(lit.) expand Show data source
Flash Point
123.8 °F expand Show data source
51 °C expand Show data source
51°C(123°F) expand Show data source
Density
0.918 expand Show data source
0.925 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4470 expand Show data source
n20/D 1.447 expand Show data source
n20/D 1.447(lit.) 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 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-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
≥97.0% (GC) expand Show data source
98% 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
(CH3)2C6H8(=O) expand Show data source
Empirical Formula (Hill Notation)
C8H14O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220873 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 102261 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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