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79410-20-1 molecular structure
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(1R,3S,5s)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid

ChemBase ID: 150626
Molecular Formular: C12H18O6
Molecular Mass: 258.26772
Monoisotopic Mass: 258.1103383
SMILES and InChIs

SMILES:
C[C@]1(C[C@@](C[C@@](C1)(C(=O)O)C)(C(=O)O)C)C(=O)O
Canonical SMILES:
OC(=O)[C@]1(C)C[C@@](C)(C[C@](C1)(C)C(=O)O)C(=O)O
InChI:
InChI=1S/C12H18O6/c1-10(7(13)14)4-11(2,8(15)16)6-12(3,5-10)9(17)18/h4-6H2,1-3H3,(H,13,14)(H,15,16)(H,17,18)/t10-,11+,12-
InChIKey:
AZWHPGZNOIYGFB-ZSBIGDGJSA-N

Cite this record

CBID:150626 http://www.chembase.cn/molecule-150626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5s)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid
IUPAC Traditional name
(1R,3S,5s)-1,3,5-trimethylcyclohexane-1,3,5-tricarboxylic acid
Synonyms
Kemp’s triacid
cis,cis-1,3,5-Trimethylcyclohexane-1,3,5-tricarboxylic acid
Kemp 三元酸
顺,顺-1,3,5-三甲基环己烷-1,3,5-三羧酸
CAS Number
79410-20-1
MDL Number
MFCD01545994
Beilstein Number
3557263
PubChem SID
24861047
24889657
162244787
PubChem CID
688137

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688137 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.620689  H Acceptors
H Donor LogD (pH = 5.5) -1.9841865 
LogD (pH = 7.4) -7.045952  Log P 2.0036883 
Molar Refractivity 59.8287 cm3 Polarizability 23.841808 Å3
Polar Surface Area 111.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
241-243 °C(lit.) 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Empirical Formula (Hill Notation)
C12H18O6 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 342289 external link
Packaging
1 g in glass bottle
Application
Versatile molecule for molecular recognition studies.1,2 Also used to prepare a chiral auxiliary for asymmetric radical addition, allylation, and annulation reactions.2,3
Sigma Aldrich - 92408 external link
Other Notes
Properties1; Building block for the construction of synthetic molecular clefts, interesting as synthetic receptors2,3,4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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