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52034-92-1 molecular structure
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2,2-dicyclohexylacetic acid

ChemBase ID: 59462
Molecular Formular: C14H24O2
Molecular Mass: 224.33916
Monoisotopic Mass: 224.17763001
SMILES and InChIs

SMILES:
C(=O)(C(C1CCCCC1)C1CCCCC1)O
Canonical SMILES:
OC(=O)C(C1CCCCC1)C1CCCCC1
InChI:
InChI=1S/C14H24O2/c15-14(16)13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h11-13H,1-10H2,(H,15,16)
InChIKey:
PGGMEZOUAPIYOY-UHFFFAOYSA-N

Cite this record

CBID:59462 http://www.chembase.cn/molecule-59462.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dicyclohexylacetic acid
IUPAC Traditional name
dicyclohexylacetic acid
Synonyms
Dicyclohexylacetic acid
Dicyclohexylacetic acid
二环己乙酸
二环己基乙酸
CAS Number
52034-92-1
MDL Number
MFCD00075017
PubChem SID
24860190
162064225
PubChem CID
3661562

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3661562 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9812193  H Acceptors
H Donor LogD (pH = 5.5) 3.5900626 
LogD (pH = 7.4) 1.835297  Log P 4.223312 
Molar Refractivity 64.1459 cm3 Polarizability 25.565649 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)
Melting Point
139-141 °C(lit.) expand Show data source
139-141°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
(C6H11)2CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 333840 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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