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13293-59-9 molecular structure
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3-methylcyclohexane-1-carboxylic acid

ChemBase ID: 148312
Molecular Formular: C8H14O2
Molecular Mass: 142.19556
Monoisotopic Mass: 142.09937969
SMILES and InChIs

SMILES:
CC1CCCC(C1)C(=O)O
Canonical SMILES:
CC1CCCC(C1)C(=O)O
InChI:
InChI=1S/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)
InChIKey:
CIFSKZDQGRCLBN-UHFFFAOYSA-N

Cite this record

CBID:148312 http://www.chembase.cn/molecule-148312.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methylcyclohexane-1-carboxylic acid
IUPAC Traditional name
3-methylcyclohexane-1-carboxylic acid
Synonyms
3-Methyl-1-cyclohexanecarboxylic acid, mixture of cis and trans
3-methylcyclohexane-1-carboxylic acid
3-甲基环己羧酸,顺反异构体混合物
CAS Number
13293-59-9
EC Number
236-314-1
MDL Number
MFCD00074908
PubChem SID
162242488
24859395
PubChem CID
114490

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 114490 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8947406  H Acceptors
H Donor LogD (pH = 5.5) 1.4761611 
LogD (pH = 7.4) -0.29019153  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)
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.989 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.459(lit.) expand Show data source
Hydrophobicity(logP)
2.356 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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
CH3C6H10CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 330612 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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