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1127-08-8 molecular structure
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cyclohexane-1,1-dicarboxylic acid

ChemBase ID: 18778
Molecular Formular: C8H12O4
Molecular Mass: 172.17848
Monoisotopic Mass: 172.07355886
SMILES and InChIs

SMILES:
C1CCCCC1(C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)C1(CCCCC1)C(=O)O
InChI:
InChI=1S/C8H12O4/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12)
InChIKey:
QYQADNCHXSEGJT-UHFFFAOYSA-N

Cite this record

CBID:18778 http://www.chembase.cn/molecule-18778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexane-1,1-dicarboxylic acid
IUPAC Traditional name
cyclohexane-1,1-dicarboxylic acid
Synonyms
1,1-Cyclohexanedicarboxylic acid
Cyclohexane-1,1-dicarboxylic acid
Cyclohexane-1,1-dicarboxylic acid
环己烷-1,1-二羧酸
CAS Number
1127-08-8
MDL Number
MFCD00094668
PubChem SID
160982085
PubChem CID
136906

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 136906 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.4967918  H Acceptors
H Donor LogD (pH = 5.5) -1.2756592 
LogD (pH = 7.4) -2.6001506  Log P 1.6378634 
Molar Refractivity 40.0641 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
175.5-176.5°C expand Show data source
175-179 °C expand Show data source
ca 175°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2811 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
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36/37/38 expand Show data source
36/37/38 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C8H12O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 708216 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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