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108-87-2 molecular structure
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methylcyclohexane

ChemBase ID: 90338
Molecular Formular: C7H14
Molecular Mass: 98.18606
Monoisotopic Mass: 98.10955045
SMILES and InChIs

SMILES:
CC1CCCCC1
Canonical SMILES:
CC1CCCCC1
InChI:
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
InChIKey:
UAEPNZWRGJTJPN-UHFFFAOYSA-N

Cite this record

CBID:90338 http://www.chembase.cn/molecule-90338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methylcyclohexane
IUPAC Traditional name
methylcyclohexane
Synonyms
Methylcyclohexane
Methylcyclohexane
Hexahydrotoluene
Cyclohexylmethane
Toluene hexahydride
METHYLCYCLOHEXANE, CERTIFIED GRADE
六氢化甲苯
甲基环己烷
CAS Number
108-87-2
EC Number
203-624-3
MDL Number
MFCD00001497
Beilstein Number
505972
Merck Index
146047
PubChem SID
24884612
24884172
24896874
162077155
24867940
24855428
24858083
PubChem CID
7962
Chemspider ID
7674
Wikipedia Title
Methylcyclohexane

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.954431  LogD (pH = 7.4) 2.954431 
Log P 2.954431  Molar Refractivity 32.1546 cm3
Polarizability 12.929294 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Insoluble in water expand Show data source
Apperance
Colourless liquid expand Show data source
Liquid expand Show data source
Melting Point
-126 °C(lit.) expand Show data source
-126.3°C expand Show data source
-126°C expand Show data source
Boiling Point
101 °C(lit.) expand Show data source
101°C expand Show data source
101°C expand Show data source
Flash Point
24.8 °F expand Show data source
-3°C (26.6°F) expand Show data source
-4 °C expand Show data source
-4°C(-25°F) expand Show data source
Auto Ignition Point
545 °F expand Show data source
Density
0.77 g/cm3 expand Show data source
0.77 g/mL at 25 °C(lit.) expand Show data source
0.771 expand Show data source
Refractive Index
1.4230 expand Show data source
n20/D 1.422 expand Show data source
n20/D 1.422(lit.) expand Show data source
n20/D 1.423 expand Show data source
Vapor Pressure
37 mmHg ( 20 °C) expand Show data source
83.2 mmHg ( 37.7 °C) expand Show data source
Vapor Density
3.4 (vs air) expand Show data source
Absorption Wavelength
λ: 207 nm Amax: 1.00 expand Show data source
λ: 221 nm Amax: 0.40 expand Show data source
λ: 232 nm Amax: 0.15 expand Show data source
λ: 260 nm Amax: 0.05 expand Show data source
λ: 300-400 nm Amax: 0.01 expand Show data source
RTECS
GV6125000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2296 expand Show data source
UN2296 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-38-51/53-65-67 expand Show data source
Safety Statements
9-16-33-61-62 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
severe fire hazard expand Show data source
NFPA704
NFPA 704 diagram
3
1
0
expand Show data source
Explode Limits
6.7 % expand Show data source
GHS Hazard statements
H225-H304-H315-H336-H411 expand Show data source
H225-H304-H315-H336-H411-H401 expand Show data source
GHS Precautionary statements
P210-P261-P273-P301 + P310-P331 expand Show data source
P210-P273-P243-P301+P330+P331-P403 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 2296 3/PG 2 expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.5% (GC) expand Show data source
99% expand Show data source
99+% expand Show data source
Grade
absolute expand Show data source
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
anhydrous expand Show data source
purum expand Show data source
ReagentPlus® expand Show data source
spectrophotometric grade expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 1000 mg expand Show data source
Evaporation Residue
<0.0005% expand Show data source
Impurities
<0.002% water expand Show data source
<0.005% water(100 mL pkg) expand Show data source
<0.010% water expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Quality
over molecular sieve (H2O ≤0.005%) expand Show data source
λ
H2O reference expand Show data source
Linear Formula
C6H11CH3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 66300 external link
Other Notes
Sales restrictions may apply
Sigma Aldrich - 300306 external link
Packaging
1, 2 L in Sure/Seal™
100 mL in Sure/Seal™
View returnable container options.
Sigma Aldrich - M37889 external link
Packaging
100, 500 mL in glass bottle
20 L in steel drum
2, 2.5 L in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Sigma Aldrich - 259691 external link
Packaging
1, 2 L in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • For use as a solvent in the preparation of unsolvated Grignard reagents from an alkyl halide and Mg powder: Org. Synth. Coll., 5, 1141 (1973).
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PATENTS

PATENTS

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INTERNET

INTERNET

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