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56586-13-1 molecular structure
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2-methylcyclohexane-1-carboxylic acid

ChemBase ID: 148518
Molecular Formular: C8H14O2
Molecular Mass: 142.19556
Monoisotopic Mass: 142.09937969
SMILES and InChIs

SMILES:
CC1CCCCC1C(=O)O
Canonical SMILES:
CC1CCCCC1C(=O)O
InChI:
InChI=1S/C8H14O2/c1-6-4-2-3-5-7(6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey:
VSKXJRZPVDLHFY-UHFFFAOYSA-N

Cite this record

CBID:148518 http://www.chembase.cn/molecule-148518.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylcyclohexane-1-carboxylic acid
IUPAC Traditional name
2-methylcyclohexane-1-carboxylic acid
Synonyms
2-Methyl-1-cyclohexanecarboxylic acid, mixture of cis and trans
2-甲基环己羧酸,顺反异构体混合物
CAS Number
56586-13-1
EC Number
260-272-3
MDL Number
MFCD00074907
PubChem SID
24859394
162242693
PubChem CID
85811

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
330604 external link Add to cart Please log in.
Data Source Data ID
PubChem 85811 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.891153  H Acceptors
H Donor LogD (pH = 5.5) 1.4732884 
LogD (pH = 7.4) -0.29345724  Log P 2.1771755 
Molar Refractivity 38.3945 cm3 Polarizability 15.256077 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
241-242 °C/746 mmHg(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
1.009 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.4633(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
99% expand Show data source
Linear Formula
CH3C6H10CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 330604 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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