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16526-68-4 molecular structure
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(1R,3S,5s)-cyclohexane-1,3,5-tricarboxylic acid

ChemBase ID: 145990
Molecular Formular: C9H12O6
Molecular Mass: 216.18798
Monoisotopic Mass: 216.0633881
SMILES and InChIs

SMILES:
C1[C@@H](C[C@@H](C[C@@H]1C(=O)O)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)O
InChI:
InChI=1S/C9H12O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h4-6H,1-3H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5+,6-
InChIKey:
FTHDNRBKSLBLDA-FPFOFBBKSA-N

Cite this record

CBID:145990 http://www.chembase.cn/molecule-145990.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,3S,5s)-cyclohexane-1,3,5-tricarboxylic acid
IUPAC Traditional name
(1R,3S,5s)-cyclohexane-1,3,5-tricarboxylic acid
Synonyms
cis,cis-1,3,5-Cyclohexanetricarboxylic acid
1,3,5-Cyclohexanetricarboxylic acid
cis,cis-1,3,5-Cyclohexanetricarboxylic acid
顺,顺-1,3,5-环己三羧酸
1,3,5-环己烷三羧酸
顺,顺-1,3,5-环己三羧酸
CAS Number
16526-68-4
MDL Number
MFCD00075294
Beilstein Number
3120108
PubChem SID
24861244
24873774
162240190
PubChem CID
349732

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 349732 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.390261  H Acceptors
H Donor LogD (pH = 5.5) -4.2600107 
LogD (pH = 7.4) -9.0916815  Log P 0.33564553 
Molar Refractivity 46.3257 cm3 Polarizability 18.422855 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
210-215 °C expand Show data source
211-215 °C(lit.) expand Show data source
216-220 °C 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
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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% (T) expand Show data source
≥97.0% (T) expand Show data source
Grade
purum expand Show data source
technical expand Show data source
Compostion
cis, 90% expand Show data source
cis, 95% expand Show data source
Linear Formula
C6H9(CO2H)3 expand Show data source
Empirical Formula (Hill Notation)
C9H12O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 514837 external link
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 344346 external link
Packaging
1, 10 g in glass bottle
Sigma Aldrich - 29190 external link
Other Notes
Stability of metal complexes1; Preparation of 1-silaadamantane2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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