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619-82-9 molecular structure
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(1r,4r)-cyclohexane-1,4-dicarboxylic acid

ChemBase ID: 69871
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
[C@@H]1(CC[C@@H](CC1)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]1CC[C@H](CC1)C(=O)O
InChI:
InChI=1S/C8H12O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-
InChIKey:
PXGZQGDTEZPERC-IZLXSQMJSA-N

Cite this record

CBID:69871 http://www.chembase.cn/molecule-69871.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-cyclohexane-1,4-dicarboxylic acid
IUPAC Traditional name
(1r,4r)-cyclohexane-1,4-dicarboxylic acid
Synonyms
trans-1,4-Cyclohexanedicarboxylic acid
trans-1,4-Cyclohexanedicarboxylic acid
(1r,4r)-cyclohexane-1,4-dicarboxylic acid
反-1,4-环己烷二甲酸
CAS Number
619-82-9
EC Number
210-614-2
MDL Number
MFCD00066203
PubChem SID
24892294
162035596
PubChem CID
14106

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9035728  H Acceptors
H Donor LogD (pH = 5.5) -1.3840083 
LogD (pH = 7.4) -4.8126807  Log P 1.112901 
Molar Refractivity 40.0858 cm3 Polarizability 15.894539 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
>300 °C(lit.) expand Show data source
>300°C expand Show data source
Hydrophobicity(logP)
0.32 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
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
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
93% expand Show data source
95% expand Show data source
95+% expand Show data source
Linear Formula
C6H10(CO2H)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C100757 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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