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4442-79-9 molecular structure
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2-cyclohexylethan-1-ol

ChemBase ID: 140102
Molecular Formular: C8H16O
Molecular Mass: 128.21204
Monoisotopic Mass: 128.12011513
SMILES and InChIs

SMILES:
C1CCC(CC1)CCO
Canonical SMILES:
OCCC1CCCCC1
InChI:
InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2
InChIKey:
QJQZRLXDLORINA-UHFFFAOYSA-N

Cite this record

CBID:140102 http://www.chembase.cn/molecule-140102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclohexylethan-1-ol
IUPAC Traditional name
cyclohexaneethanol
Synonyms
(2-Hydroxyethyl)cyclohexane
2-Cyclohexylethanol
2-Cyclohexylethanol
2-cyclohexylethan-1-ol
2-Cyclohexylethyl alcohol
(2-羟乙基)环己烷
2-环己基乙醇
CAS Number
4442-79-9
EC Number
224-672-1
MDL Number
MFCD00001525
Beilstein Number
1848152
PubChem SID
24857606
162234346
24891959
PubChem CID
20508

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.086626  H Acceptors
H Donor LogD (pH = 5.5) 1.9623212 
LogD (pH = 7.4) 1.9623212  Log P 1.9623212 
Molar Refractivity 38.6843 cm3 Polarizability 15.356882 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-20°C expand Show data source
Boiling Point
206-207 °C/745 mmHg(lit.) expand Show data source
206-207°C expand Show data source
Flash Point
186.8 °F expand Show data source
86 °C expand Show data source
86°C(186°F) expand Show data source
Density
0.919 g/mL at 25 °C(lit.) expand Show data source
0.920 expand Show data source
Refractive Index
1.4650 expand Show data source
n20/D 1.465(lit.) expand Show data source
n20/D 1.466 expand Show data source
Hydrophobicity(logP)
2.415 expand Show data source
RTECS
KK3528000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Risk Statements
21/22 expand Show data source
Safety Statements
23-36/37-60 expand Show data source
26-28-36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312 expand Show data source
H302-H312-H227 expand Show data source
GHS Precautionary statements
P210-P280-P302+P352-P322-P403+P235-P501A expand Show data source
P280 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
≥98.0% (GC) expand Show data source
95% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
C6H11CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C105104 external link
Packaging
5, 100, 500 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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