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33460-02-5 molecular structure
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(3-cyclohexylcyclohexyl)benzene

ChemBase ID: 152692
Molecular Formular: C18H26
Molecular Mass: 242.39904
Monoisotopic Mass: 242.20345083
SMILES and InChIs

SMILES:
c1ccc(cc1)C1CCCC(C1)C1CCCCC1
Canonical SMILES:
C1CCC(CC1)C1CCCC(C1)c1ccccc1
InChI:
InChI=1S/C18H26/c1-3-8-15(9-4-1)17-12-7-13-18(14-17)16-10-5-2-6-11-16/h1,3-4,8-9,16-18H,2,5-7,10-14H2
InChIKey:
ONQUBGYEUGJCEM-UHFFFAOYSA-N

Cite this record

CBID:152692 http://www.chembase.cn/molecule-152692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-cyclohexylcyclohexyl)benzene
IUPAC Traditional name
(3-cyclohexylcyclohexyl)benzene
Synonyms
1-Cyclohexyl-3-phenylcyclohexane
3-Phenylbicyclohexyl
1-环己基-3-苯基环己烷
3-苯基双环己烷
CAS Number
33460-02-5
MDL Number
MFCD01863105
Beilstein Number
2264721
PubChem SID
24887269
162246835
PubChem CID
4146024

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
78174 external link Add to cart Please log in.
Data Source Data ID
PubChem 4146024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 77.9486 cm3 Polarizability 30.981766 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five false  H Acceptors
H Donor LogD (pH = 5.5) 5.976822 
LogD (pH = 7.4) 5.976822  Log P 5.976822 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
109 °C expand Show data source
228.2 °F expand Show data source
Density
1.004 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.573 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Compostion
hydrogenation percentage, 30-35% expand Show data source
meta-compound percentage, 57-69% expand Show data source
Empirical Formula (Hill Notation)
C18H26 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 78174 external link
Application
as high-heating carrier liquid
Packaging
1 L in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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